REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ls2_1_B DATA FIRST_RESID 2 DATA SEQUENCE LENISSVKVS GGWHKQYTHS AVSTHCTMRF AVFLPPGASE SNKVPVLYWL DATA SEQUENCE SGLTCTDENF MQKAGAFKKA AELGIAIVAP DTSPRGDNVP NEDSYDFAQG DATA SEQUENCE AGFYVNATQA PYNTHFNMYD YVVNELPALI EQHFPVTSTK AISGHSMGGH DATA SEQUENCE GALMIALKNP QDYVSASAFS PIVNPINCPW GVKAFTGYLG ADKTTWAQYD DATA SEQUENCE SCKLMAKAEQ SNYLPMLVSQ GDADNFLDEQ LKPQNLVAVA KQKDYPLTLE DATA SEQUENCE MQTGYDHSYF FISSFIDQHL VFHHQYLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.934 176.870 0.106 0.000 1.165 2 L CA 0.000 54.887 54.840 0.078 0.000 0.813 2 L CB 0.000 41.977 42.059 -0.136 0.000 0.961 3 E N 4.000 124.290 120.200 0.149 0.000 2.199 3 E HA 0.324 4.674 4.350 -0.000 0.000 0.265 3 E C -0.955 175.684 176.600 0.065 0.000 0.882 3 E CA -0.579 55.880 56.400 0.099 0.000 0.759 3 E CB 1.354 31.083 29.700 0.048 0.000 1.148 3 E HN 0.682 nan 8.360 nan 0.000 0.412 4 N N 5.664 124.344 118.700 -0.033 0.000 2.405 4 N HA 0.066 4.806 4.740 -0.000 0.000 0.260 4 N C 0.994 176.331 175.510 -0.289 0.000 1.152 4 N CA -0.065 52.727 53.050 -0.431 0.000 0.948 4 N CB 0.520 38.779 38.487 -0.380 0.000 1.111 4 N HN 0.604 nan 8.380 nan 0.000 0.485 5 I N 0.693 121.078 120.570 -0.308 0.000 3.941 5 I HA 0.226 4.396 4.170 -0.000 0.000 0.321 5 I C -0.007 176.024 176.117 -0.143 0.000 1.284 5 I CA -0.260 60.940 61.300 -0.167 0.000 1.226 5 I CB 0.221 38.155 38.000 -0.109 0.000 1.045 5 I HN 0.291 nan 8.210 nan 0.000 0.420 6 S N -0.222 115.359 115.700 -0.197 0.000 2.547 6 S HA 0.671 5.141 4.470 -0.000 0.000 0.270 6 S C -0.710 173.832 174.600 -0.096 0.000 1.150 6 S CA -0.471 57.672 58.200 -0.096 0.000 0.850 6 S CB 2.070 65.258 63.200 -0.020 0.000 1.118 6 S HN 0.205 nan 8.310 nan 0.000 0.461 7 S N 0.734 116.444 115.700 0.016 0.000 2.566 7 S HA 0.755 5.225 4.470 -0.000 0.000 0.273 7 S C -1.791 172.946 174.600 0.229 0.000 1.157 7 S CA -0.337 57.931 58.200 0.113 0.000 0.938 7 S CB 1.418 64.645 63.200 0.046 0.000 1.087 7 S HN 1.915 nan 8.310 nan 0.000 0.474 8 V N 4.802 124.911 119.914 0.324 0.000 2.969 8 V HA 0.606 4.726 4.120 -0.000 0.000 0.304 8 V C -1.002 175.089 176.094 -0.006 0.000 1.192 8 V CA -0.770 61.638 62.300 0.181 0.000 0.962 8 V CB 2.050 33.901 31.823 0.047 0.000 1.045 8 V HN 0.963 nan 8.190 nan 0.000 0.428 9 K N 3.656 123.812 120.400 -0.406 0.000 2.249 9 K HA 0.736 5.056 4.320 -0.000 0.000 0.280 9 K C -1.419 174.869 176.600 -0.519 0.000 1.033 9 K CA -0.262 55.465 56.287 -0.935 0.000 0.946 9 K CB 1.603 33.364 32.500 -1.231 0.000 1.005 9 K HN 0.645 nan 8.250 nan 0.000 0.469 10 V N 3.301 122.927 119.914 -0.479 0.000 2.752 10 V HA 0.151 4.271 4.120 -0.000 0.000 0.302 10 V C -0.894 175.063 176.094 -0.228 0.000 1.133 10 V CA -0.252 61.816 62.300 -0.386 0.000 0.919 10 V CB 1.777 33.205 31.823 -0.658 0.000 1.026 10 V HN 0.976 nan 8.190 nan 0.000 0.429 11 S N 4.637 120.242 115.700 -0.158 0.000 3.614 11 S HA -0.177 4.293 4.470 -0.000 0.000 0.360 11 S C 1.471 176.067 174.600 -0.008 0.000 1.023 11 S CA 1.596 59.767 58.200 -0.048 0.000 1.114 11 S CB -1.416 61.795 63.200 0.019 0.000 0.907 11 S HN 2.721 nan 8.310 nan 0.000 0.470 12 G N -1.152 107.586 108.800 -0.104 0.000 2.245 12 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.264 12 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.264 12 G C 0.526 175.354 174.900 -0.121 0.000 0.985 12 G CA 0.576 45.619 45.100 -0.094 0.000 0.625 12 G HN 1.510 nan 8.290 nan 0.000 0.536 13 G N -1.628 107.119 108.800 -0.088 0.000 2.795 13 G HA2 0.585 4.545 3.960 -0.000 0.000 0.267 13 G HA3 0.585 4.545 3.960 -0.000 0.000 0.267 13 G C -1.007 173.671 174.900 -0.369 0.000 1.362 13 G CA -0.784 44.247 45.100 -0.116 0.000 1.048 13 G HN 0.399 nan 8.290 nan 0.000 0.547 14 W N -0.734 120.517 121.300 -0.081 0.000 2.839 14 W HA 0.436 5.096 4.660 -0.000 0.000 0.334 14 W C -0.483 176.119 176.519 0.138 0.000 1.064 14 W CA -0.722 56.637 57.345 0.024 0.000 1.236 14 W CB 1.547 31.002 29.460 -0.009 0.000 1.405 14 W HN 0.502 nan 8.180 nan 0.000 0.478 15 H N 3.686 122.919 119.070 0.273 0.000 2.476 15 H HA 0.547 5.103 4.556 -0.000 0.000 0.328 15 H C -1.082 174.378 175.328 0.220 0.000 1.073 15 H CA -0.202 55.994 56.048 0.248 0.000 1.229 15 H CB 1.042 30.808 29.762 0.006 0.000 1.432 15 H HN 0.531 nan 8.280 nan 0.000 0.477 16 K N 4.394 124.618 120.400 -0.293 0.000 2.501 16 K HA 0.250 4.570 4.320 -0.000 0.000 0.252 16 K C -0.778 175.629 176.600 -0.322 0.000 0.934 16 K CA -0.742 55.413 56.287 -0.219 0.000 0.797 16 K CB 2.927 35.413 32.500 -0.024 0.000 1.270 16 K HN 0.592 nan 8.250 nan 0.000 0.431 17 Q N 1.546 121.131 119.800 -0.358 0.000 2.235 17 Q HA 0.462 4.802 4.340 -0.000 0.000 0.256 17 Q C -1.243 174.442 176.000 -0.525 0.000 0.951 17 Q CA -0.716 54.922 55.803 -0.274 0.000 0.890 17 Q CB 1.357 30.028 28.738 -0.113 0.000 1.279 17 Q HN 0.424 nan 8.270 nan 0.000 0.444 18 Y N -0.630 119.385 120.300 -0.474 0.000 2.581 18 Y HA 0.476 5.026 4.550 -0.000 0.000 0.345 18 Y C -0.091 175.575 175.900 -0.390 0.000 1.036 18 Y CA -0.845 56.964 58.100 -0.485 0.000 1.042 18 Y CB 2.352 40.379 38.460 -0.721 0.000 1.289 18 Y HN 0.601 nan 8.280 nan 0.000 0.471 19 T N -1.371 113.205 114.554 0.036 0.000 2.907 19 T HA 0.817 5.167 4.350 -0.000 0.000 0.292 19 T C -1.245 173.634 174.700 0.299 0.000 1.043 19 T CA -0.791 61.397 62.100 0.146 0.000 1.003 19 T CB 2.038 70.950 68.868 0.074 0.000 1.084 19 T HN 0.922 nan 8.240 nan 0.000 0.483 20 H N -1.697 117.460 119.070 0.146 0.000 3.037 20 H HA 0.627 5.182 4.556 -0.000 0.000 0.336 20 H C -1.398 174.006 175.328 0.127 0.000 1.323 20 H CA -1.091 55.046 56.048 0.149 0.000 1.159 20 H CB 0.842 30.735 29.762 0.218 0.000 1.882 20 H HN 0.491 nan 8.280 nan 0.000 0.535 21 S N 1.432 117.127 115.700 -0.009 0.000 2.416 21 S HA 0.468 4.938 4.470 -0.000 0.000 0.302 21 S C 0.248 174.752 174.600 -0.159 0.000 1.120 21 S CA -0.163 57.987 58.200 -0.084 0.000 1.067 21 S CB -0.083 63.120 63.200 0.006 0.000 1.057 21 S HN 0.764 nan 8.310 nan 0.000 0.518 22 A N 3.539 126.176 122.820 -0.305 0.000 2.409 22 A HA 0.364 4.684 4.320 -0.000 0.000 0.262 22 A C 1.196 178.715 177.584 -0.109 0.000 1.113 22 A CA -0.574 51.358 52.037 -0.175 0.000 0.790 22 A CB 0.218 19.136 19.000 -0.137 0.000 1.046 22 A HN 0.631 nan 8.150 nan 0.000 0.496 23 V N 2.910 122.783 119.914 -0.069 0.000 2.488 23 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 23 V C 2.684 178.555 176.094 -0.372 0.000 1.046 23 V CA 2.462 64.644 62.300 -0.197 0.000 1.053 23 V CB -0.601 31.172 31.823 -0.082 0.000 0.679 23 V HN 1.083 nan 8.190 nan 0.000 0.458 24 S N 0.864 116.486 115.700 -0.129 0.000 2.423 24 S HA -0.159 4.311 4.470 -0.000 0.000 0.231 24 S C 1.785 176.326 174.600 -0.098 0.000 1.014 24 S CA 1.562 59.719 58.200 -0.073 0.000 0.965 24 S CB -0.569 62.692 63.200 0.103 0.000 0.785 24 S HN 0.719 nan 8.310 nan 0.000 0.495 25 T N -2.876 111.606 114.554 -0.120 0.000 3.023 25 T HA 0.227 4.577 4.350 -0.000 0.000 0.253 25 T C 0.197 174.930 174.700 0.054 0.000 1.038 25 T CA -0.032 62.021 62.100 -0.079 0.000 0.962 25 T CB -0.585 68.157 68.868 -0.210 0.000 1.018 25 T HN 0.486 nan 8.240 nan 0.000 0.521 26 H N 0.953 120.026 119.070 0.005 0.000 2.692 26 H HA -0.151 4.405 4.556 -0.000 0.000 0.316 26 H C 0.531 175.926 175.328 0.110 0.000 1.176 26 H CA 0.918 56.989 56.048 0.038 0.000 1.142 26 H CB -2.269 27.461 29.762 -0.054 0.000 1.475 26 H HN 0.896 nan 8.280 nan 0.000 0.423 27 C N -3.447 115.885 119.300 0.054 0.000 3.259 27 C HA 0.497 4.957 4.460 -0.000 0.000 0.344 27 C C 0.556 175.490 174.990 -0.094 0.000 1.401 27 C CA -0.709 58.305 59.018 -0.006 0.000 1.219 27 C CB 1.505 29.215 27.740 -0.049 0.000 1.521 27 C HN 0.376 nan 8.230 nan 0.000 0.455 28 T N 3.162 117.667 114.554 -0.082 0.000 2.851 28 T HA 0.510 4.860 4.350 -0.000 0.000 0.298 28 T C -0.001 174.631 174.700 -0.114 0.000 0.977 28 T CA 0.266 62.312 62.100 -0.091 0.000 1.126 28 T CB 0.263 69.109 68.868 -0.037 0.000 0.916 28 T HN 0.627 nan 8.240 nan 0.000 0.529 29 M N 2.858 122.383 119.600 -0.125 0.000 2.465 29 M HA 0.463 4.943 4.480 -0.000 0.000 0.316 29 M C -0.195 176.234 176.300 0.215 0.000 1.121 29 M CA -0.696 54.587 55.300 -0.029 0.000 0.934 29 M CB 2.359 34.887 32.600 -0.120 0.000 1.692 29 M HN 0.509 nan 8.290 nan 0.000 0.444 30 R N 2.629 123.246 120.500 0.196 0.000 2.494 30 R HA 0.767 5.107 4.340 -0.000 0.000 0.305 30 R C -1.765 174.724 176.300 0.315 0.000 0.959 30 R CA -0.298 55.916 56.100 0.191 0.000 0.864 30 R CB 1.381 31.732 30.300 0.086 0.000 1.159 30 R HN 0.615 nan 8.270 nan 0.000 0.446 31 F N 1.087 121.184 119.950 0.245 0.000 2.613 31 F HA 0.838 5.365 4.527 -0.000 0.000 0.314 31 F C -1.453 174.467 175.800 0.200 0.000 1.075 31 F CA -1.204 56.929 58.000 0.223 0.000 0.945 31 F CB 1.461 40.596 39.000 0.225 0.000 1.310 31 F HN 0.513 nan 8.300 nan 0.000 0.467 32 A N 1.641 124.684 122.820 0.372 0.000 2.340 32 A HA 0.875 5.194 4.320 -0.000 0.000 0.331 32 A C -1.520 176.231 177.584 0.278 0.000 1.140 32 A CA -0.879 51.287 52.037 0.215 0.000 0.801 32 A CB 1.580 20.731 19.000 0.252 0.000 1.234 32 A HN 0.882 nan 8.150 nan 0.000 0.469 33 V N 1.550 121.562 119.914 0.162 0.000 2.760 33 V HA 0.510 4.630 4.120 -0.000 0.000 0.309 33 V C -1.349 174.883 176.094 0.229 0.000 1.077 33 V CA -0.353 62.034 62.300 0.145 0.000 0.910 33 V CB 1.700 33.510 31.823 -0.022 0.000 1.008 33 V HN 0.835 nan 8.190 nan 0.000 0.424 34 F N 5.656 125.702 119.950 0.160 0.000 2.449 34 F HA 0.729 5.256 4.527 -0.000 0.000 0.342 34 F C -0.961 174.955 175.800 0.193 0.000 1.127 34 F CA -0.822 57.327 58.000 0.249 0.000 0.975 34 F CB 1.187 40.452 39.000 0.443 0.000 1.146 34 F HN 0.325 nan 8.300 nan 0.000 0.444 35 L N 8.882 129.734 121.223 -0.617 0.000 2.280 35 L HA 0.468 4.807 4.340 -0.000 0.000 0.287 35 L C -2.120 174.246 176.870 -0.839 0.000 1.023 35 L CA -2.091 52.462 54.840 -0.478 0.000 0.819 35 L CB 1.646 43.656 42.059 -0.083 0.000 1.212 35 L HN 0.473 nan 8.230 nan 0.000 0.420 36 P HA 0.104 nan 4.420 nan 0.000 0.271 36 P C -2.613 174.627 177.300 -0.100 0.000 1.233 36 P CA -1.281 61.647 63.100 -0.286 0.000 0.789 36 P CB -0.366 31.334 31.700 -0.001 0.000 0.951 37 P HA -0.005 nan 4.420 nan 0.000 0.267 37 P C 0.930 178.260 177.300 0.049 0.000 1.205 37 P CA 1.081 64.210 63.100 0.049 0.000 0.765 37 P CB -0.137 31.595 31.700 0.054 0.000 0.828 38 G N 2.094 110.932 108.800 0.063 0.000 2.195 38 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.246 38 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.246 38 G C 0.396 175.318 174.900 0.036 0.000 0.984 38 G CA 0.038 45.167 45.100 0.048 0.000 0.633 38 G HN 0.873 nan 8.290 nan 0.000 0.525 39 A N 0.319 123.157 122.820 0.031 0.000 2.520 39 A HA 0.687 5.007 4.320 -0.000 0.000 0.245 39 A C 0.829 178.425 177.584 0.020 0.000 1.072 39 A CA 1.551 53.601 52.037 0.022 0.000 0.761 39 A CB 0.159 19.166 19.000 0.011 0.000 1.004 39 A HN 2.200 nan 8.150 nan 0.000 0.499 40 S N 1.021 116.730 115.700 0.015 0.000 2.643 40 S HA 0.453 4.923 4.470 -0.000 0.000 0.270 40 S C 0.282 174.882 174.600 -0.000 0.000 1.166 40 S CA -0.552 57.649 58.200 0.002 0.000 0.815 40 S CB 0.765 63.965 63.200 -0.000 0.000 1.139 40 S HN 0.520 nan 8.310 nan 0.000 0.472 41 E N 1.263 121.455 120.200 -0.012 0.000 2.204 41 E HA -0.077 4.273 4.350 -0.000 0.000 0.195 41 E C 1.838 178.432 176.600 -0.010 0.000 0.990 41 E CA 1.710 58.101 56.400 -0.016 0.000 0.821 41 E CB -0.314 29.369 29.700 -0.029 0.000 0.750 41 E HN 0.736 nan 8.360 nan 0.000 0.477 42 S N -0.292 115.403 115.700 -0.007 0.000 2.524 42 S HA 0.034 4.504 4.470 -0.000 0.000 0.216 42 S C 0.839 175.441 174.600 0.003 0.000 0.987 42 S CA -0.118 58.080 58.200 -0.004 0.000 0.909 42 S CB 0.090 63.288 63.200 -0.004 0.000 0.781 42 S HN 0.019 nan 8.310 nan 0.000 0.521 43 N N 1.430 120.134 118.700 0.007 0.000 2.733 43 N HA 0.253 4.993 4.740 -0.000 0.000 0.271 43 N C -1.363 174.157 175.510 0.018 0.000 1.720 43 N CA -0.307 52.752 53.050 0.014 0.000 0.803 43 N CB 0.515 39.012 38.487 0.017 0.000 1.208 43 N HN 0.176 nan 8.380 nan 0.000 0.498 44 K N 0.255 120.665 120.400 0.016 0.000 2.382 44 K HA 0.285 4.605 4.320 -0.000 0.000 0.275 44 K C 0.087 176.703 176.600 0.027 0.000 1.009 44 K CA -0.437 55.863 56.287 0.021 0.000 0.970 44 K CB 1.097 33.607 32.500 0.016 0.000 0.934 44 K HN 0.237 nan 8.250 nan 0.000 0.479 45 V N -0.233 119.700 119.914 0.031 0.000 2.815 45 V HA 0.566 4.686 4.120 -0.000 0.000 0.314 45 V C -2.405 173.712 176.094 0.037 0.000 1.064 45 V CA -2.627 59.697 62.300 0.040 0.000 0.952 45 V CB 1.525 33.373 31.823 0.042 0.000 1.020 45 V HN 0.662 nan 8.190 nan 0.000 0.439 46 P HA 0.334 nan 4.420 nan 0.000 0.273 46 P C -0.883 176.438 177.300 0.036 0.000 1.250 46 P CA -0.178 62.950 63.100 0.047 0.000 0.793 46 P CB 1.331 33.073 31.700 0.070 0.000 1.011 47 V N 1.111 121.036 119.914 0.018 0.000 2.789 47 V HA 0.329 4.449 4.120 -0.000 0.000 0.311 47 V C -0.142 175.933 176.094 -0.031 0.000 1.073 47 V CA -0.760 61.506 62.300 -0.056 0.000 0.921 47 V CB 1.817 33.529 31.823 -0.184 0.000 1.009 47 V HN 0.400 nan 8.190 nan 0.000 0.426 48 L N 4.732 125.912 121.223 -0.072 0.000 2.305 48 L HA 0.622 4.962 4.340 -0.000 0.000 0.284 48 L C -1.219 175.586 176.870 -0.108 0.000 1.013 48 L CA -0.107 54.724 54.840 -0.015 0.000 0.819 48 L CB 1.041 43.132 42.059 0.053 0.000 1.227 48 L HN 0.550 nan 8.230 nan 0.000 0.417 49 Y N 4.609 124.922 120.300 0.022 0.000 2.313 49 Y HA 0.310 4.860 4.550 -0.000 0.000 0.332 49 Y C -0.429 175.464 175.900 -0.012 0.000 1.071 49 Y CA 0.159 58.262 58.100 0.005 0.000 1.169 49 Y CB 1.151 39.608 38.460 -0.006 0.000 1.192 49 Y HN 0.608 nan 8.280 nan 0.000 0.487 50 W N 7.342 128.568 121.300 -0.123 0.000 2.411 50 W HA 0.543 5.203 4.660 -0.000 0.000 0.317 50 W C -2.156 174.254 176.519 -0.181 0.000 1.030 50 W CA -1.111 56.062 57.345 -0.287 0.000 1.239 50 W CB 0.971 29.983 29.460 -0.748 0.000 1.304 50 W HN 0.440 nan 8.180 nan 0.000 0.437 51 L N 6.099 126.775 121.223 -0.911 0.000 2.282 51 L HA 0.318 4.658 4.340 -0.000 0.000 0.288 51 L C 0.666 177.101 176.870 -0.725 0.000 1.033 51 L CA -0.388 54.058 54.840 -0.656 0.000 0.807 51 L CB 1.548 43.085 42.059 -0.871 0.000 1.209 51 L HN 0.256 nan 8.230 nan 0.000 0.423 52 S N 0.924 116.548 115.700 -0.126 0.000 2.707 52 S HA 0.637 5.107 4.470 -0.000 0.000 0.276 52 S C 0.422 175.098 174.600 0.126 0.000 1.179 52 S CA -0.427 57.853 58.200 0.132 0.000 0.992 52 S CB 1.786 65.205 63.200 0.366 0.000 1.030 52 S HN 0.758 nan 8.310 nan 0.000 0.554 53 G N -0.293 108.607 108.800 0.167 0.000 2.568 53 G HA2 0.553 4.513 3.960 -0.000 0.000 0.293 53 G HA3 0.553 4.513 3.960 -0.000 0.000 0.293 53 G C -0.548 174.332 174.900 -0.033 0.000 1.347 53 G CA -1.050 44.046 45.100 -0.007 0.000 1.039 53 G HN 0.625 nan 8.290 nan 0.000 0.523 54 L N 0.929 122.042 121.223 -0.182 0.000 2.615 54 L HA -0.006 4.334 4.340 -0.000 0.000 0.284 54 L C 1.865 178.750 176.870 0.025 0.000 1.237 54 L CA 1.494 56.242 54.840 -0.154 0.000 0.905 54 L CB 0.091 41.986 42.059 -0.275 0.000 1.149 54 L HN 1.140 nan 8.230 nan 0.000 0.499 55 T N -0.792 113.788 114.554 0.042 0.000 7.679 55 T HA -0.251 4.099 4.350 -0.000 0.000 0.300 55 T C 0.408 175.153 174.700 0.076 0.000 2.098 55 T CA 0.820 62.968 62.100 0.080 0.000 3.313 55 T CB -2.155 66.783 68.868 0.117 0.000 1.898 55 T HN 0.591 nan 8.240 nan 0.000 1.144 56 C N 2.485 121.839 119.300 0.089 0.000 2.480 56 C HA 0.829 5.289 4.460 -0.000 0.000 0.358 56 C C 1.674 176.723 174.990 0.097 0.000 1.309 56 C CA 0.206 59.292 59.018 0.113 0.000 2.465 56 C CB 1.215 29.073 27.740 0.196 0.000 2.379 56 C HN 0.982 nan 8.230 nan 0.000 0.642 57 T N -1.924 112.695 114.554 0.109 0.000 2.604 57 T HA 0.321 4.671 4.350 -0.000 0.000 0.267 57 T C 0.700 175.504 174.700 0.173 0.000 0.923 57 T CA 0.037 62.206 62.100 0.114 0.000 1.077 57 T CB 0.570 69.487 68.868 0.082 0.000 1.392 57 T HN 0.708 nan 8.240 nan 0.000 0.531 58 D N -0.038 120.475 120.400 0.189 0.000 2.234 58 D HA -0.108 4.532 4.640 -0.000 0.000 0.205 58 D C 1.368 177.808 176.300 0.233 0.000 0.962 58 D CA 0.796 54.949 54.000 0.255 0.000 0.855 58 D CB -0.223 40.739 40.800 0.271 0.000 0.951 58 D HN 0.767 nan 8.370 nan 0.000 0.500 59 E N 0.944 121.233 120.200 0.149 0.000 2.153 59 E HA -0.135 4.214 4.350 -0.000 0.000 0.194 59 E C 1.956 178.532 176.600 -0.040 0.000 0.988 59 E CA 0.530 56.976 56.400 0.076 0.000 0.811 59 E CB -0.194 29.528 29.700 0.037 0.000 0.746 59 E HN 0.422 nan 8.360 nan 0.000 0.466 60 N N 0.883 119.534 118.700 -0.081 0.000 2.036 60 N HA -0.197 4.543 4.740 -0.000 0.000 0.195 60 N C 1.887 177.063 175.510 -0.557 0.000 1.037 60 N CA 1.300 54.145 53.050 -0.342 0.000 0.855 60 N CB -0.452 37.840 38.487 -0.324 0.000 1.033 60 N HN 0.122 nan 8.380 nan 0.000 0.423 61 F N 2.100 121.807 119.950 -0.405 0.000 2.084 61 F HA -0.065 4.462 4.527 -0.000 0.000 0.296 61 F C 2.481 178.032 175.800 -0.413 0.000 1.111 61 F CA 1.179 58.943 58.000 -0.393 0.000 1.224 61 F CB -0.171 38.588 39.000 -0.400 0.000 0.991 61 F HN -0.119 nan 8.300 nan 0.000 0.471 62 M N 0.067 119.583 119.600 -0.141 0.000 2.202 62 M HA -0.229 4.251 4.480 -0.000 0.000 0.262 62 M C 2.010 178.162 176.300 -0.246 0.000 1.063 62 M CA 1.657 56.872 55.300 -0.141 0.000 1.097 62 M CB -1.417 31.348 32.600 0.274 0.000 1.382 62 M HN 0.374 nan 8.290 nan 0.000 0.413 63 Q N -0.605 119.030 119.800 -0.275 0.000 2.339 63 Q HA -0.016 4.324 4.340 -0.000 0.000 0.205 63 Q C 1.415 177.213 176.000 -0.337 0.000 0.925 63 Q CA 0.709 56.357 55.803 -0.258 0.000 0.898 63 Q CB 0.395 29.004 28.738 -0.215 0.000 1.013 63 Q HN 0.517 nan 8.270 nan 0.000 0.504 64 K N -0.877 119.240 120.400 -0.472 0.000 2.402 64 K HA 0.284 4.604 4.320 -0.000 0.000 0.203 64 K C 1.472 177.797 176.600 -0.458 0.000 1.077 64 K CA 0.422 56.434 56.287 -0.459 0.000 1.051 64 K CB 0.822 33.018 32.500 -0.506 0.000 0.907 64 K HN -0.020 nan 8.250 nan 0.000 0.554 65 A N 1.332 123.742 122.820 -0.683 0.000 1.970 65 A HA 0.146 4.466 4.320 -0.000 0.000 0.216 65 A C 1.521 178.675 177.584 -0.716 0.000 1.170 65 A CA 1.116 52.666 52.037 -0.812 0.000 0.645 65 A CB -0.600 17.374 19.000 -1.710 0.000 0.816 65 A HN 0.347 nan 8.150 nan 0.000 0.447 66 G N -1.537 106.820 108.800 -0.740 0.000 2.272 66 G HA2 0.016 3.976 3.960 -0.000 0.000 0.280 66 G HA3 0.016 3.976 3.960 -0.000 0.000 0.280 66 G C 0.756 175.307 174.900 -0.581 0.000 1.067 66 G CA 0.679 45.460 45.100 -0.532 0.000 0.902 66 G HN 1.415 nan 8.290 nan 0.000 0.500 67 A N -1.019 121.251 122.820 -0.917 0.000 2.195 67 A HA 0.590 4.910 4.320 -0.000 0.000 0.210 67 A C 1.817 179.060 177.584 -0.568 0.000 1.165 67 A CA 1.238 52.870 52.037 -0.675 0.000 0.806 67 A CB -0.184 18.420 19.000 -0.661 0.000 0.847 67 A HN 0.587 nan 8.150 nan 0.000 0.482 68 F N 0.697 120.351 119.950 -0.494 0.000 2.095 68 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 68 F C 2.335 177.947 175.800 -0.313 0.000 1.104 68 F CA 1.701 59.300 58.000 -0.669 0.000 1.232 68 F CB -0.161 38.401 39.000 -0.731 0.000 0.987 68 F HN 0.164 nan 8.300 nan 0.000 0.475 69 K N 0.976 121.356 120.400 -0.033 0.000 2.020 69 K HA -0.306 4.014 4.320 -0.000 0.000 0.212 69 K C 2.196 178.799 176.600 0.005 0.000 1.050 69 K CA 2.099 58.380 56.287 -0.010 0.000 0.929 69 K CB -0.196 32.281 32.500 -0.038 0.000 0.714 69 K HN -0.007 nan 8.250 nan 0.000 0.443 70 K N 0.333 120.719 120.400 -0.023 0.000 2.155 70 K HA 0.023 4.343 4.320 -0.000 0.000 0.203 70 K C 1.693 178.319 176.600 0.043 0.000 1.052 70 K CA 1.358 57.647 56.287 0.002 0.000 0.948 70 K CB -0.294 32.204 32.500 -0.003 0.000 0.728 70 K HN 0.286 nan 8.250 nan 0.000 0.448 71 A N 0.528 123.390 122.820 0.071 0.000 1.930 71 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 71 A C 2.352 180.107 177.584 0.285 0.000 1.175 71 A CA 1.793 53.945 52.037 0.191 0.000 0.627 71 A CB -0.953 18.194 19.000 0.244 0.000 0.815 71 A HN 0.388 nan 8.150 nan 0.000 0.443 72 A N -0.351 122.662 122.820 0.323 0.000 1.902 72 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 72 A C 2.041 179.709 177.584 0.140 0.000 1.181 72 A CA 1.759 53.979 52.037 0.305 0.000 0.623 72 A CB -0.516 18.663 19.000 0.297 0.000 0.818 72 A HN 0.663 nan 8.150 nan 0.000 0.443 73 E N -0.157 120.093 120.200 0.083 0.000 2.077 73 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 73 E C 1.536 178.120 176.600 -0.026 0.000 0.989 73 E CA 1.037 57.450 56.400 0.023 0.000 0.800 73 E CB -0.149 29.551 29.700 0.001 0.000 0.746 73 E HN 0.629 nan 8.360 nan 0.000 0.452 74 L N -0.199 120.989 121.223 -0.058 0.000 2.591 74 L HA 0.199 4.539 4.340 -0.000 0.000 0.228 74 L C 1.073 177.916 176.870 -0.044 0.000 1.133 74 L CA 0.252 54.960 54.840 -0.220 0.000 0.880 74 L CB 0.064 41.914 42.059 -0.347 0.000 1.033 74 L HN 0.296 nan 8.230 nan 0.000 0.450 75 G N 1.858 110.692 108.800 0.057 0.000 2.333 75 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.296 75 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.296 75 G C -0.180 174.797 174.900 0.129 0.000 1.059 75 G CA 0.019 45.176 45.100 0.095 0.000 1.050 75 G HN 0.337 nan 8.290 nan 0.000 0.508 76 I N 0.412 121.081 120.570 0.165 0.000 2.436 76 I HA 0.622 4.792 4.170 -0.000 0.000 0.289 76 I C 0.674 176.910 176.117 0.198 0.000 1.010 76 I CA -0.865 60.543 61.300 0.179 0.000 1.098 76 I CB 1.933 40.059 38.000 0.211 0.000 1.266 76 I HN 0.361 nan 8.210 nan 0.000 0.434 77 A N 7.500 130.388 122.820 0.113 0.000 2.322 77 A HA 0.805 5.125 4.320 -0.000 0.000 0.269 77 A C -0.466 177.183 177.584 0.109 0.000 1.094 77 A CA -0.247 51.839 52.037 0.082 0.000 0.807 77 A CB 0.508 19.495 19.000 -0.021 0.000 1.047 77 A HN 0.681 nan 8.150 nan 0.000 0.487 78 I N 1.612 122.291 120.570 0.183 0.000 2.499 78 I HA 0.339 4.509 4.170 -0.000 0.000 0.288 78 I C -1.055 175.084 176.117 0.036 0.000 1.048 78 I CA -0.687 60.689 61.300 0.127 0.000 1.062 78 I CB 2.150 40.327 38.000 0.296 0.000 1.238 78 I HN 0.276 nan 8.210 nan 0.000 0.426 79 V N 5.209 125.017 119.914 -0.176 0.000 2.384 79 V HA 0.665 4.785 4.120 -0.000 0.000 0.287 79 V C 0.106 176.213 176.094 0.020 0.000 1.020 79 V CA -0.479 61.720 62.300 -0.169 0.000 0.850 79 V CB 1.607 33.105 31.823 -0.542 0.000 0.987 79 V HN 0.814 nan 8.190 nan 0.000 0.436 80 A N 8.195 131.130 122.820 0.191 0.000 2.360 80 A HA 0.839 5.159 4.320 -0.000 0.000 0.309 80 A C -2.587 175.199 177.584 0.337 0.000 1.311 80 A CA -1.560 50.644 52.037 0.278 0.000 0.805 80 A CB 1.006 20.208 19.000 0.336 0.000 1.144 80 A HN 0.575 nan 8.150 nan 0.000 0.486 81 P HA 0.235 nan 4.420 nan 0.000 0.279 81 P C -0.606 176.888 177.300 0.324 0.000 1.276 81 P CA -0.247 63.091 63.100 0.396 0.000 0.801 81 P CB 0.992 32.952 31.700 0.434 0.000 1.127 82 D N -0.717 119.844 120.400 0.268 0.000 2.393 82 D HA 0.064 4.704 4.640 -0.000 0.000 0.246 82 D C 1.021 177.374 176.300 0.087 0.000 1.275 82 D CA 0.333 54.415 54.000 0.138 0.000 0.979 82 D CB 0.516 41.339 40.800 0.039 0.000 1.101 82 D HN 0.328 nan 8.370 nan 0.000 0.505 83 T N -2.742 111.812 114.554 0.000 0.000 3.069 83 T HA 0.300 4.650 4.350 -0.000 0.000 0.252 83 T C 0.408 174.953 174.700 -0.258 0.000 1.053 83 T CA 0.268 62.299 62.100 -0.115 0.000 0.964 83 T CB -0.291 68.534 68.868 -0.071 0.000 1.005 83 T HN 0.391 nan 8.240 nan 0.000 0.532 84 S N -0.183 115.376 115.700 -0.234 0.000 2.688 84 S HA 0.499 4.968 4.470 -0.000 0.000 0.266 84 S C -3.499 170.869 174.600 -0.387 0.000 1.061 84 S CA -1.281 56.726 58.200 -0.322 0.000 0.844 84 S CB 0.786 63.861 63.200 -0.208 0.000 1.103 84 S HN 0.045 nan 8.310 nan 0.000 0.471 85 P HA 0.479 nan 4.420 nan 0.000 0.274 85 P C -1.060 176.019 177.300 -0.368 0.000 1.246 85 P CA -0.390 62.418 63.100 -0.487 0.000 0.795 85 P CB 0.353 31.695 31.700 -0.598 0.000 1.006 86 R N -0.264 120.079 120.500 -0.261 0.000 2.808 86 R HA 0.770 5.110 4.340 -0.000 0.000 0.272 86 R C -0.063 176.146 176.300 -0.153 0.000 0.995 86 R CA -0.447 55.549 56.100 -0.172 0.000 0.917 86 R CB 1.938 32.170 30.300 -0.113 0.000 1.217 86 R HN 0.943 nan 8.270 nan 0.000 0.471 87 G N 0.858 109.593 108.800 -0.108 0.000 2.406 87 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.680 87 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.680 87 G C -0.537 174.316 174.900 -0.079 0.000 1.338 87 G CA -0.659 44.388 45.100 -0.089 0.000 0.941 87 G HN 0.449 nan 8.290 nan 0.000 0.633 88 D N 0.137 120.507 120.400 -0.051 0.000 2.348 88 D HA -0.062 4.578 4.640 -0.000 0.000 0.216 88 D C 2.088 178.361 176.300 -0.044 0.000 0.970 88 D CA 1.158 55.138 54.000 -0.033 0.000 0.889 88 D CB 0.099 40.890 40.800 -0.015 0.000 0.912 88 D HN 0.533 nan 8.370 nan 0.000 0.524 89 N N 0.270 118.923 118.700 -0.079 0.000 2.336 89 N HA -0.042 4.698 4.740 -0.000 0.000 0.189 89 N C -0.018 175.356 175.510 -0.226 0.000 1.113 89 N CA 0.037 53.037 53.050 -0.083 0.000 0.858 89 N CB 0.648 39.112 38.487 -0.039 0.000 0.970 89 N HN -0.104 nan 8.380 nan 0.000 0.471 90 V N 2.868 122.609 119.914 -0.289 0.000 2.513 90 V HA 0.393 4.513 4.120 -0.000 0.000 0.299 90 V C -2.046 174.024 176.094 -0.040 0.000 1.035 90 V CA -1.794 60.254 62.300 -0.419 0.000 0.889 90 V CB 1.979 33.525 31.823 -0.462 0.000 0.988 90 V HN 0.071 nan 8.190 nan 0.000 0.440 91 P HA 0.176 nan 4.420 nan 0.000 0.269 91 P C -0.814 176.655 177.300 0.281 0.000 1.217 91 P CA 0.027 63.263 63.100 0.227 0.000 0.783 91 P CB 0.797 32.655 31.700 0.263 0.000 0.898 92 N N -0.548 118.274 118.700 0.204 0.000 3.043 92 N HA 0.236 4.976 4.740 -0.000 0.000 0.243 92 N C -1.823 173.769 175.510 0.138 0.000 1.347 92 N CA -0.555 52.592 53.050 0.162 0.000 0.896 92 N CB 1.640 40.196 38.487 0.116 0.000 1.501 92 N HN 0.600 nan 8.380 nan 0.000 0.504 93 E N -0.192 120.079 120.200 0.119 0.000 2.446 93 E HA 0.377 4.727 4.350 -0.000 0.000 0.276 93 E C -0.568 176.090 176.600 0.097 0.000 0.969 93 E CA -0.645 55.826 56.400 0.118 0.000 0.800 93 E CB 1.274 31.070 29.700 0.160 0.000 1.341 93 E HN 0.326 nan 8.360 nan 0.000 0.460 94 D N 0.695 121.148 120.400 0.088 0.000 2.104 94 D HA -0.068 4.572 4.640 -0.000 0.000 0.194 94 D C 0.070 176.433 176.300 0.105 0.000 0.994 94 D CA 0.926 54.979 54.000 0.088 0.000 0.830 94 D CB -0.216 40.631 40.800 0.078 0.000 0.959 94 D HN 0.366 nan 8.370 nan 0.000 0.452 95 S N -0.020 115.738 115.700 0.095 0.000 2.573 95 S HA -0.132 4.338 4.470 -0.000 0.000 0.297 95 S C 0.993 175.637 174.600 0.074 0.000 1.280 95 S CA -0.037 58.212 58.200 0.083 0.000 1.061 95 S CB 0.117 63.328 63.200 0.019 0.000 0.812 95 S HN 0.352 nan 8.310 nan 0.000 0.500 96 Y N 1.964 122.303 120.300 0.064 0.000 2.457 96 Y HA 0.061 4.611 4.550 -0.000 0.000 0.292 96 Y C 1.325 177.224 175.900 -0.002 0.000 1.125 96 Y CA 0.990 59.111 58.100 0.036 0.000 1.254 96 Y CB -0.339 38.147 38.460 0.044 0.000 1.012 96 Y HN 0.620 nan 8.280 nan 0.000 0.555 97 D N -0.691 119.134 120.400 -0.959 0.000 2.325 97 D HA 0.080 4.720 4.640 -0.000 0.000 0.225 97 D C -0.421 175.775 176.300 -0.173 0.000 1.096 97 D CA -0.017 53.520 54.000 -0.773 0.000 0.844 97 D CB -0.490 39.771 40.800 -0.898 0.000 0.925 97 D HN 0.315 nan 8.370 nan 0.000 0.513 98 F N -0.023 119.762 119.950 -0.275 0.000 2.668 98 F HA 0.563 5.090 4.527 -0.000 0.000 0.309 98 F C 0.007 175.720 175.800 -0.145 0.000 1.117 98 F CA -0.010 57.834 58.000 -0.259 0.000 0.951 98 F CB 1.355 40.118 39.000 -0.395 0.000 1.323 98 F HN 0.125 nan 8.300 nan 0.000 0.451 99 A N 2.405 124.507 122.820 -1.198 0.000 5.691 99 A HA -0.232 4.088 4.320 -0.000 0.000 0.271 99 A C -0.236 177.383 177.584 0.058 0.000 2.133 99 A CA 0.726 52.344 52.037 -0.698 0.000 0.713 99 A CB -1.796 16.970 19.000 -0.390 0.000 1.115 99 A HN 0.912 nan 8.150 nan 0.000 0.356 100 Q N 0.379 120.302 119.800 0.205 0.000 2.283 100 Q HA 0.337 4.677 4.340 -0.000 0.000 0.301 100 Q C 1.357 177.387 176.000 0.050 0.000 1.063 100 Q CA 1.501 57.385 55.803 0.136 0.000 0.952 100 Q CB 0.011 28.796 28.738 0.078 0.000 1.166 100 Q HN 2.539 nan 8.270 nan 0.000 0.381 101 G N 1.491 110.295 108.800 0.007 0.000 2.179 101 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.260 101 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.260 101 G C 0.194 175.067 174.900 -0.046 0.000 0.977 101 G CA 0.053 45.146 45.100 -0.012 0.000 0.641 101 G HN 0.923 nan 8.290 nan 0.000 0.533 102 A N -0.342 122.461 122.820 -0.028 0.000 3.453 102 A HA 0.742 5.062 4.320 -0.000 0.000 0.262 102 A C 1.234 178.889 177.584 0.119 0.000 1.026 102 A CA 0.969 52.981 52.037 -0.042 0.000 0.938 102 A CB 0.108 19.106 19.000 -0.003 0.000 1.246 102 A HN 1.484 nan 8.150 nan 0.000 0.546 103 G N -0.782 107.989 108.800 -0.048 0.000 2.650 103 G HA2 0.227 4.187 3.960 -0.000 0.000 0.214 103 G HA3 0.227 4.187 3.960 -0.000 0.000 0.214 103 G C 0.636 175.547 174.900 0.017 0.000 1.136 103 G CA 0.488 45.566 45.100 -0.035 0.000 0.789 103 G HN 0.807 nan 8.290 nan 0.000 0.536 104 F N -1.818 118.006 119.950 -0.211 0.000 3.069 104 F HA -0.285 4.241 4.527 -0.000 0.000 0.285 104 F C 0.494 176.394 175.800 0.167 0.000 0.827 104 F CA 0.489 58.506 58.000 0.028 0.000 1.108 104 F CB -2.489 36.566 39.000 0.092 0.000 1.252 104 F HN 0.323 nan 8.300 nan 0.000 0.483 105 Y N -2.861 117.530 120.300 0.153 0.000 3.054 105 Y HA -0.136 4.414 4.550 -0.000 0.000 0.210 105 Y C 0.701 176.706 175.900 0.174 0.000 1.212 105 Y CA 0.413 58.588 58.100 0.125 0.000 1.118 105 Y CB -1.785 36.706 38.460 0.052 0.000 1.292 105 Y HN 0.248 nan 8.280 nan 0.000 0.533 106 V N -3.462 116.484 119.914 0.054 0.000 3.164 106 V HA 0.733 4.853 4.120 -0.000 0.000 0.313 106 V C -0.088 175.950 176.094 -0.094 0.000 1.188 106 V CA -1.393 60.737 62.300 -0.283 0.000 1.058 106 V CB 2.514 33.858 31.823 -0.799 0.000 1.110 106 V HN 0.099 nan 8.190 nan 0.000 0.453 107 N N 1.953 120.611 118.700 -0.070 0.000 2.621 107 N HA 0.629 5.369 4.740 -0.000 0.000 0.237 107 N C 0.009 175.547 175.510 0.046 0.000 0.997 107 N CA 0.131 53.224 53.050 0.072 0.000 0.918 107 N CB 1.320 39.911 38.487 0.174 0.000 1.122 107 N HN 1.171 nan 8.380 nan 0.000 0.510 108 A N 1.114 123.945 122.820 0.018 0.000 2.540 108 A HA 0.170 4.490 4.320 -0.000 0.000 0.239 108 A C 1.359 179.042 177.584 0.167 0.000 1.061 108 A CA 0.370 52.474 52.037 0.112 0.000 0.758 108 A CB 0.068 19.161 19.000 0.154 0.000 0.991 108 A HN 0.667 nan 8.150 nan 0.000 0.502 109 T N -0.444 114.221 114.554 0.186 0.000 2.990 109 T HA 0.126 4.476 4.350 -0.000 0.000 0.249 109 T C 0.601 175.396 174.700 0.158 0.000 1.039 109 T CA 0.010 62.203 62.100 0.154 0.000 1.036 109 T CB 0.076 69.027 68.868 0.139 0.000 0.994 109 T HN 0.600 nan 8.240 nan 0.000 0.489 110 Q N 1.683 121.612 119.800 0.214 0.000 2.288 110 Q HA 0.657 4.997 4.340 -0.000 0.000 0.254 110 Q C -0.124 175.979 176.000 0.171 0.000 0.932 110 Q CA -0.153 55.770 55.803 0.200 0.000 0.902 110 Q CB 1.424 30.320 28.738 0.264 0.000 1.203 110 Q HN 0.574 nan 8.270 nan 0.000 0.415 111 A N 4.435 127.292 122.820 0.062 0.000 2.351 111 A HA 0.369 4.689 4.320 -0.000 0.000 0.257 111 A C -1.460 175.999 177.584 -0.208 0.000 1.087 111 A CA -0.980 51.034 52.037 -0.038 0.000 0.798 111 A CB 0.048 19.029 19.000 -0.032 0.000 1.033 111 A HN 0.569 nan 8.150 nan 0.000 0.488 112 P HA 0.069 nan 4.420 nan 0.000 0.257 112 P C -0.053 177.126 177.300 -0.202 0.000 1.281 112 P CA 0.665 63.584 63.100 -0.303 0.000 0.826 112 P CB -0.079 31.449 31.700 -0.286 0.000 1.237 113 Y N 1.355 121.755 120.300 0.166 0.000 2.519 113 Y HA -0.060 4.490 4.550 -0.000 0.000 0.287 113 Y C 2.481 178.536 175.900 0.258 0.000 1.128 113 Y CA 0.362 58.596 58.100 0.224 0.000 1.282 113 Y CB -0.829 37.685 38.460 0.090 0.000 1.027 113 Y HN 0.065 nan 8.280 nan 0.000 0.551 114 N N -0.102 118.749 118.700 0.252 0.000 2.289 114 N HA -0.146 4.594 4.740 -0.000 0.000 0.184 114 N C 1.292 176.872 175.510 0.116 0.000 1.016 114 N CA 1.748 54.902 53.050 0.173 0.000 0.872 114 N CB -0.965 37.587 38.487 0.108 0.000 0.973 114 N HN 0.228 nan 8.380 nan 0.000 0.433 115 T N 0.532 115.115 114.554 0.048 0.000 2.701 115 T HA -0.064 4.286 4.350 -0.000 0.000 0.263 115 T C 1.149 175.748 174.700 -0.170 0.000 1.040 115 T CA 1.649 63.641 62.100 -0.179 0.000 1.147 115 T CB -0.306 68.287 68.868 -0.459 0.000 0.865 115 T HN 0.549 nan 8.240 nan 0.000 0.426 116 H N -1.096 118.067 119.070 0.156 0.000 2.639 116 H HA 0.334 4.890 4.556 -0.000 0.000 0.267 116 H C 0.069 175.294 175.328 -0.172 0.000 0.958 116 H CA -0.199 55.850 56.048 0.002 0.000 1.221 116 H CB -0.021 29.656 29.762 -0.142 0.000 1.446 116 H HN 0.215 nan 8.280 nan 0.000 0.512 117 F N 2.517 122.510 119.950 0.072 0.000 2.661 117 F HA 0.197 4.724 4.527 -0.000 0.000 0.356 117 F C 0.220 175.944 175.800 -0.127 0.000 1.244 117 F CA -0.186 57.741 58.000 -0.121 0.000 1.290 117 F CB -0.039 38.766 39.000 -0.326 0.000 1.677 117 F HN 0.165 nan 8.300 nan 0.000 0.649 118 N N 2.239 120.950 118.700 0.019 0.000 2.644 118 N HA 0.091 4.831 4.740 -0.000 0.000 0.313 118 N C 1.148 176.718 175.510 0.101 0.000 1.863 118 N CA -0.016 53.084 53.050 0.083 0.000 0.918 118 N CB 0.627 39.181 38.487 0.112 0.000 1.320 118 N HN 0.322 nan 8.380 nan 0.000 0.490 119 M N -0.478 119.144 119.600 0.037 0.000 2.358 119 M HA -0.104 4.376 4.480 -0.000 0.000 0.264 119 M C 1.758 178.201 176.300 0.238 0.000 1.064 119 M CA 0.977 56.323 55.300 0.077 0.000 1.093 119 M CB -0.831 31.691 32.600 -0.129 0.000 1.401 119 M HN 0.343 nan 8.290 nan 0.000 0.440 120 Y N 1.300 121.683 120.300 0.138 0.000 2.089 120 Y HA -0.284 4.266 4.550 -0.000 0.000 0.282 120 Y C 2.223 178.210 175.900 0.145 0.000 1.139 120 Y CA 2.444 60.651 58.100 0.179 0.000 1.123 120 Y CB -0.484 38.108 38.460 0.219 0.000 0.980 120 Y HN 0.294 nan 8.280 nan 0.000 0.493 121 D N -1.207 119.359 120.400 0.277 0.000 2.149 121 D HA -0.282 4.358 4.640 -0.000 0.000 0.198 121 D C 2.067 178.392 176.300 0.042 0.000 0.990 121 D CA 1.567 55.653 54.000 0.143 0.000 0.839 121 D CB -0.568 40.344 40.800 0.188 0.000 0.948 121 D HN 0.502 nan 8.370 nan 0.000 0.460 122 Y N 0.263 120.558 120.300 -0.009 0.000 2.097 122 Y HA -0.194 4.356 4.550 -0.000 0.000 0.282 122 Y C 2.161 178.023 175.900 -0.064 0.000 1.152 122 Y CA 1.605 59.691 58.100 -0.022 0.000 1.136 122 Y CB -0.505 37.953 38.460 -0.003 0.000 0.975 122 Y HN -0.078 nan 8.280 nan 0.000 0.498 123 V N -1.103 118.801 119.914 -0.016 0.000 2.379 123 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 123 V C 2.236 178.132 176.094 -0.331 0.000 1.044 123 V CA 1.630 63.834 62.300 -0.160 0.000 1.036 123 V CB -0.559 31.255 31.823 -0.015 0.000 0.664 123 V HN 0.345 nan 8.190 nan 0.000 0.453 124 V N 0.505 120.211 119.914 -0.347 0.000 2.407 124 V HA -0.103 4.017 4.120 -0.000 0.000 0.245 124 V C 1.930 177.870 176.094 -0.257 0.000 1.041 124 V CA 1.932 64.027 62.300 -0.342 0.000 1.040 124 V CB -0.481 31.017 31.823 -0.541 0.000 0.671 124 V HN 0.582 nan 8.190 nan 0.000 0.455 125 N N -0.703 117.869 118.700 -0.213 0.000 2.672 125 N HA -0.002 4.738 4.740 -0.000 0.000 0.229 125 N C 1.834 177.239 175.510 -0.175 0.000 1.043 125 N CA 0.749 53.705 53.050 -0.156 0.000 0.932 125 N CB 0.127 38.571 38.487 -0.071 0.000 1.500 125 N HN 0.513 nan 8.380 nan 0.000 0.445 126 E N 1.226 121.316 120.200 -0.184 0.000 2.031 126 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 126 E C 1.956 178.370 176.600 -0.310 0.000 0.994 126 E CA 0.948 57.235 56.400 -0.189 0.000 0.800 126 E CB 0.002 29.634 29.700 -0.114 0.000 0.752 126 E HN 0.045 nan 8.360 nan 0.000 0.447 127 L N 0.953 121.840 121.223 -0.560 0.000 1.994 127 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 127 L C -1.014 175.641 176.870 -0.359 0.000 1.071 127 L CA 1.883 56.362 54.840 -0.602 0.000 0.745 127 L CB -1.073 40.528 42.059 -0.763 0.000 0.892 127 L HN 0.112 nan 8.230 nan 0.000 0.431 128 P HA -0.181 nan 4.420 nan 0.000 0.216 128 P C 1.489 178.719 177.300 -0.117 0.000 1.150 128 P CA 2.060 65.046 63.100 -0.190 0.000 0.843 128 P CB -0.197 31.301 31.700 -0.337 0.000 0.787 129 A N -1.000 121.739 122.820 -0.134 0.000 1.898 129 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 129 A C 2.130 179.699 177.584 -0.025 0.000 1.181 129 A CA 1.340 53.334 52.037 -0.072 0.000 0.620 129 A CB -1.605 17.356 19.000 -0.066 0.000 0.819 129 A HN 0.137 nan 8.150 nan 0.000 0.442 130 L N -0.068 121.116 121.223 -0.064 0.000 2.056 130 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 130 L C 2.180 179.113 176.870 0.106 0.000 1.078 130 L CA 1.490 56.331 54.840 0.001 0.000 0.749 130 L CB -0.366 41.581 42.059 -0.187 0.000 0.901 130 L HN 0.328 nan 8.230 nan 0.000 0.433 131 I N -0.187 120.367 120.570 -0.027 0.000 2.127 131 I HA -0.296 3.874 4.170 -0.000 0.000 0.241 131 I C 2.454 178.690 176.117 0.199 0.000 1.075 131 I CA 1.560 62.881 61.300 0.036 0.000 1.334 131 I CB -1.333 36.574 38.000 -0.156 0.000 1.040 131 I HN 0.398 nan 8.210 nan 0.000 0.405 132 E N 0.085 120.336 120.200 0.085 0.000 2.204 132 E HA -0.263 4.087 4.350 -0.000 0.000 0.195 132 E C 2.134 178.765 176.600 0.052 0.000 0.990 132 E CA 0.863 57.301 56.400 0.063 0.000 0.821 132 E CB -0.116 29.592 29.700 0.013 0.000 0.750 132 E HN 0.532 nan 8.360 nan 0.000 0.477 133 Q N -0.375 119.461 119.800 0.060 0.000 2.269 133 Q HA -0.092 4.248 4.340 -0.000 0.000 0.201 133 Q C 1.374 177.253 176.000 -0.202 0.000 0.946 133 Q CA 0.859 56.630 55.803 -0.055 0.000 0.877 133 Q CB 0.372 29.084 28.738 -0.042 0.000 0.963 133 Q HN 0.420 nan 8.270 nan 0.000 0.472 134 H N -1.913 117.148 119.070 -0.016 0.000 2.874 134 H HA 0.169 4.725 4.556 -0.000 0.000 0.264 134 H C -0.470 174.587 175.328 -0.451 0.000 1.007 134 H CA -0.030 55.881 56.048 -0.229 0.000 1.207 134 H CB 0.740 30.294 29.762 -0.345 0.000 1.487 134 H HN 0.064 nan 8.280 nan 0.000 0.505 135 F N 1.542 121.498 119.950 0.009 0.000 2.556 135 F HA 0.332 4.859 4.527 -0.000 0.000 0.327 135 F C -1.866 173.916 175.800 -0.029 0.000 1.059 135 F CA -3.064 54.924 58.000 -0.020 0.000 0.953 135 F CB 1.039 40.018 39.000 -0.035 0.000 1.227 135 F HN -0.191 nan 8.300 nan 0.000 0.478 136 P HA 0.089 nan 4.420 nan 0.000 0.231 136 P C -0.825 176.516 177.300 0.068 0.000 1.756 136 P CA 0.352 63.493 63.100 0.067 0.000 0.990 136 P CB -0.240 31.485 31.700 0.043 0.000 1.973 137 V N -0.813 119.143 119.914 0.070 0.000 3.040 137 V HA 0.773 4.893 4.120 -0.000 0.000 0.312 137 V C 0.339 176.449 176.094 0.027 0.000 1.115 137 V CA -0.746 61.580 62.300 0.043 0.000 0.998 137 V CB 1.651 33.492 31.823 0.031 0.000 1.042 137 V HN 0.294 nan 8.190 nan 0.000 0.433 138 T N -0.346 114.218 114.554 0.018 0.000 2.867 138 T HA 0.423 4.772 4.350 -0.000 0.000 0.286 138 T C 1.089 175.790 174.700 0.001 0.000 1.022 138 T CA 0.229 62.333 62.100 0.008 0.000 0.933 138 T CB 1.031 69.904 68.868 0.007 0.000 1.280 138 T HN 1.649 nan 8.240 nan 0.000 0.566 139 S N -1.521 114.171 115.700 -0.012 0.000 2.556 139 S HA 0.171 4.641 4.470 -0.000 0.000 0.216 139 S C 0.638 175.212 174.600 -0.044 0.000 0.970 139 S CA -0.543 57.637 58.200 -0.032 0.000 0.912 139 S CB -0.655 62.518 63.200 -0.044 0.000 0.790 139 S HN 0.732 nan 8.310 nan 0.000 0.504 140 T N 4.249 118.791 114.554 -0.020 0.000 2.834 140 T HA 0.382 4.732 4.350 -0.000 0.000 0.298 140 T C -0.149 174.552 174.700 0.002 0.000 0.966 140 T CA -0.198 61.894 62.100 -0.014 0.000 1.141 140 T CB 0.394 69.267 68.868 0.008 0.000 0.905 140 T HN 0.667 nan 8.240 nan 0.000 0.535 141 K N 0.679 121.067 120.400 -0.020 0.000 2.536 141 K HA 0.853 5.173 4.320 -0.000 0.000 0.269 141 K C -1.428 175.234 176.600 0.104 0.000 0.965 141 K CA -1.260 55.053 56.287 0.042 0.000 0.860 141 K CB 2.064 34.590 32.500 0.043 0.000 1.423 141 K HN 0.522 nan 8.250 nan 0.000 0.438 142 A N 1.639 124.583 122.820 0.207 0.000 2.486 142 A HA 0.869 5.189 4.320 -0.000 0.000 0.289 142 A C -1.522 176.207 177.584 0.242 0.000 1.176 142 A CA -0.993 51.173 52.037 0.214 0.000 0.757 142 A CB 1.459 20.456 19.000 -0.005 0.000 1.337 142 A HN 0.816 nan 8.150 nan 0.000 0.423 143 I N -0.371 120.245 120.570 0.076 0.000 2.802 143 I HA 0.685 4.855 4.170 -0.000 0.000 0.298 143 I C -0.601 175.495 176.117 -0.034 0.000 1.176 143 I CA -0.079 61.226 61.300 0.008 0.000 1.025 143 I CB 2.105 40.002 38.000 -0.173 0.000 1.243 143 I HN 0.787 nan 8.210 nan 0.000 0.424 144 S N 3.335 119.013 115.700 -0.037 0.000 2.656 144 S HA 1.012 5.482 4.470 -0.000 0.000 0.273 144 S C -0.825 173.502 174.600 -0.456 0.000 1.168 144 S CA 0.088 58.300 58.200 0.020 0.000 0.817 144 S CB 1.941 65.401 63.200 0.433 0.000 1.146 144 S HN 1.211 nan 8.310 nan 0.000 0.475 145 G N 0.500 108.884 108.800 -0.693 0.000 2.349 145 G HA2 0.373 4.333 3.960 -0.000 0.000 0.294 145 G HA3 0.373 4.333 3.960 -0.000 0.000 0.294 145 G C -2.128 172.348 174.900 -0.706 0.000 1.380 145 G CA -0.641 43.653 45.100 -1.344 0.000 0.811 145 G HN 0.862 nan 8.290 nan 0.000 0.519 146 H N 0.222 118.912 119.070 -0.633 0.000 2.529 146 H HA 0.595 5.151 4.556 -0.000 0.000 0.348 146 H C 0.892 176.189 175.328 -0.053 0.000 1.079 146 H CA 0.499 56.457 56.048 -0.151 0.000 1.198 146 H CB 1.873 31.610 29.762 -0.042 0.000 1.521 146 H HN 1.056 nan 8.280 nan 0.000 0.514 147 S N 3.281 118.766 115.700 -0.357 0.000 4.155 147 S HA -0.404 4.066 4.470 -0.000 0.000 0.542 147 S C 1.800 176.328 174.600 -0.119 0.000 1.863 147 S CA 2.242 60.312 58.200 -0.217 0.000 4.239 147 S CB -1.290 61.670 63.200 -0.400 0.000 0.331 147 S HN 0.870 nan 8.310 nan 0.000 0.461 148 M N 1.268 120.726 119.600 -0.236 0.000 2.202 148 M HA -0.017 4.463 4.480 -0.000 0.000 0.262 148 M C 1.884 178.191 176.300 0.011 0.000 1.063 148 M CA 2.464 57.619 55.300 -0.242 0.000 1.097 148 M CB -0.837 31.413 32.600 -0.584 0.000 1.382 148 M HN 0.623 nan 8.290 nan 0.000 0.413 149 G N -1.123 107.623 108.800 -0.089 0.000 2.464 149 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.217 149 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.217 149 G C 1.337 176.008 174.900 -0.382 0.000 1.138 149 G CA 0.601 45.517 45.100 -0.306 0.000 0.793 149 G HN 0.607 nan 8.290 nan 0.000 0.539 150 G N 0.290 108.973 108.800 -0.196 0.000 2.394 150 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.215 150 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.215 150 G C 1.518 176.378 174.900 -0.066 0.000 1.165 150 G CA 1.278 46.314 45.100 -0.107 0.000 0.784 150 G HN 0.602 nan 8.290 nan 0.000 0.535 151 H N 0.691 119.719 119.070 -0.069 0.000 2.319 151 H HA 0.017 4.573 4.556 -0.000 0.000 0.299 151 H C 2.565 177.882 175.328 -0.019 0.000 1.092 151 H CA 2.191 58.242 56.048 0.006 0.000 1.302 151 H CB -0.752 29.050 29.762 0.066 0.000 1.373 151 H HN 0.186 nan 8.280 nan 0.000 0.497 152 G N 0.256 108.744 108.800 -0.520 0.000 2.446 152 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 152 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 152 G C 1.977 176.572 174.900 -0.507 0.000 1.168 152 G CA 1.412 46.123 45.100 -0.648 0.000 0.771 152 G HN 0.704 nan 8.290 nan 0.000 0.551 153 A N 0.647 123.189 122.820 -0.463 0.000 1.865 153 A HA 0.046 4.365 4.320 -0.000 0.000 0.217 153 A C 2.474 179.899 177.584 -0.265 0.000 1.191 153 A CA 1.494 53.312 52.037 -0.366 0.000 0.623 153 A CB -0.516 18.312 19.000 -0.287 0.000 0.826 153 A HN 0.348 nan 8.150 nan 0.000 0.444 154 L N -1.073 120.044 121.223 -0.177 0.000 2.093 154 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 154 L C 2.856 179.657 176.870 -0.114 0.000 1.085 154 L CA 1.500 56.272 54.840 -0.113 0.000 0.755 154 L CB -0.562 41.458 42.059 -0.065 0.000 0.904 154 L HN 0.531 nan 8.230 nan 0.000 0.435 155 M N 0.377 119.903 119.600 -0.123 0.000 2.132 155 M HA -0.183 4.297 4.480 -0.000 0.000 0.263 155 M C 2.234 178.520 176.300 -0.023 0.000 1.065 155 M CA 1.972 57.245 55.300 -0.046 0.000 1.122 155 M CB -0.331 32.241 32.600 -0.046 0.000 1.365 155 M HN 0.167 nan 8.290 nan 0.000 0.411 156 I N 0.585 121.091 120.570 -0.107 0.000 2.315 156 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 156 I C 2.619 178.594 176.117 -0.236 0.000 1.117 156 I CA 0.977 62.196 61.300 -0.134 0.000 1.404 156 I CB -0.618 37.172 38.000 -0.351 0.000 1.071 156 I HN 0.335 nan 8.210 nan 0.000 0.419 157 A N 1.134 123.771 122.820 -0.305 0.000 1.858 157 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 157 A C 2.273 179.842 177.584 -0.025 0.000 1.190 157 A CA 1.312 53.210 52.037 -0.231 0.000 0.617 157 A CB -0.877 18.030 19.000 -0.156 0.000 0.827 157 A HN 0.350 nan 8.150 nan 0.000 0.443 158 L N -0.783 120.431 121.223 -0.015 0.000 2.079 158 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 158 L C 2.348 179.254 176.870 0.061 0.000 1.081 158 L CA 1.791 56.651 54.840 0.034 0.000 0.752 158 L CB -0.358 41.689 42.059 -0.020 0.000 0.896 158 L HN 0.363 nan 8.230 nan 0.000 0.433 159 K N -0.144 120.291 120.400 0.058 0.000 2.418 159 K HA 0.015 4.335 4.320 -0.000 0.000 0.195 159 K C -0.095 176.575 176.600 0.117 0.000 1.035 159 K CA 0.451 56.790 56.287 0.087 0.000 1.003 159 K CB 0.088 32.663 32.500 0.126 0.000 0.793 159 K HN 0.334 nan 8.250 nan 0.000 0.494 160 N N 0.083 118.856 118.700 0.121 0.000 2.703 160 N HA 0.114 4.854 4.740 -0.000 0.000 0.283 160 N C -2.507 173.119 175.510 0.193 0.000 1.851 160 N CA -1.031 52.119 53.050 0.165 0.000 0.826 160 N CB 1.407 40.038 38.487 0.239 0.000 1.239 160 N HN -0.163 nan 8.380 nan 0.000 0.495 161 P HA -0.188 nan 4.420 nan 0.000 0.217 161 P C 0.954 178.325 177.300 0.118 0.000 1.148 161 P CA 1.308 64.493 63.100 0.141 0.000 0.828 161 P CB 0.321 32.099 31.700 0.129 0.000 0.783 162 Q N -1.313 118.541 119.800 0.091 0.000 2.392 162 Q HA 0.036 4.376 4.340 -0.000 0.000 0.203 162 Q C 0.850 176.864 176.000 0.023 0.000 0.917 162 Q CA 0.862 56.695 55.803 0.051 0.000 0.939 162 Q CB -0.212 28.544 28.738 0.031 0.000 1.063 162 Q HN 0.409 nan 8.270 nan 0.000 0.516 163 D N -0.822 119.601 120.400 0.038 0.000 2.389 163 D HA 0.054 4.694 4.640 -0.000 0.000 0.206 163 D C -0.353 175.757 176.300 -0.316 0.000 1.055 163 D CA 0.301 54.227 54.000 -0.122 0.000 0.856 163 D CB 0.573 41.280 40.800 -0.154 0.000 0.957 163 D HN 0.142 nan 8.370 nan 0.000 0.509 164 Y N 0.158 120.454 120.300 -0.007 0.000 2.425 164 Y HA 0.142 4.692 4.550 -0.000 0.000 0.344 164 Y C 1.236 177.147 175.900 0.018 0.000 0.969 164 Y CA -0.952 57.151 58.100 0.005 0.000 1.052 164 Y CB 2.072 40.530 38.460 -0.002 0.000 1.215 164 Y HN -0.324 nan 8.280 nan 0.000 0.451 165 V N -0.940 119.065 119.914 0.151 0.000 2.951 165 V HA 0.194 4.314 4.120 -0.000 0.000 0.255 165 V C 0.264 176.380 176.094 0.037 0.000 1.088 165 V CA 1.086 63.444 62.300 0.097 0.000 1.109 165 V CB -0.415 31.480 31.823 0.121 0.000 0.724 165 V HN 0.681 nan 8.190 nan 0.000 0.471 166 S N -1.351 114.430 115.700 0.135 0.000 2.595 166 S HA 0.854 5.324 4.470 -0.000 0.000 0.270 166 S C -0.843 173.955 174.600 0.330 0.000 1.145 166 S CA -0.185 58.091 58.200 0.127 0.000 0.825 166 S CB 1.328 64.546 63.200 0.030 0.000 1.107 166 S HN 1.731 nan 8.310 nan 0.000 0.461 167 A N 0.711 123.780 122.820 0.415 0.000 2.549 167 A HA 0.990 5.310 4.320 -0.000 0.000 0.297 167 A C -0.293 177.564 177.584 0.455 0.000 1.061 167 A CA -0.190 52.084 52.037 0.394 0.000 0.690 167 A CB 1.457 20.532 19.000 0.126 0.000 1.287 167 A HN 2.285 nan 8.150 nan 0.000 0.402 168 S N -0.282 115.670 115.700 0.419 0.000 2.671 168 S HA 0.995 5.465 4.470 -0.000 0.000 0.277 168 S C -0.571 174.179 174.600 0.250 0.000 1.165 168 S CA -0.137 58.235 58.200 0.286 0.000 0.822 168 S CB 1.485 64.939 63.200 0.423 0.000 1.150 168 S HN 2.632 nan 8.310 nan 0.000 0.479 169 A N 0.184 123.131 122.820 0.211 0.000 2.597 169 A HA 0.732 5.052 4.320 -0.000 0.000 0.292 169 A C -2.169 175.480 177.584 0.107 0.000 1.057 169 A CA -0.738 51.407 52.037 0.180 0.000 0.674 169 A CB 0.687 19.733 19.000 0.076 0.000 1.278 169 A HN 0.748 nan 8.150 nan 0.000 0.416 170 F N 1.206 121.213 119.950 0.094 0.000 2.467 170 F HA 0.518 5.045 4.527 -0.000 0.000 0.336 170 F C 1.124 177.123 175.800 0.333 0.000 1.123 170 F CA -0.050 58.068 58.000 0.195 0.000 0.964 170 F CB 2.001 41.057 39.000 0.093 0.000 1.136 170 F HN 0.726 nan 8.300 nan 0.000 0.447 171 S N 2.000 118.020 115.700 0.534 0.000 3.477 171 S HA -0.139 4.331 4.470 -0.000 0.000 0.371 171 S C -2.496 172.294 174.600 0.316 0.000 0.965 171 S CA -0.202 58.274 58.200 0.460 0.000 1.239 171 S CB -1.966 61.644 63.200 0.683 0.000 0.918 171 S HN 0.423 nan 8.310 nan 0.000 0.498 172 P HA 0.361 nan 4.420 nan 0.000 0.277 172 P C -0.018 177.379 177.300 0.162 0.000 1.240 172 P CA -0.560 62.633 63.100 0.155 0.000 0.798 172 P CB 0.629 32.396 31.700 0.111 0.000 0.979 173 I N 2.834 123.506 120.570 0.170 0.000 2.256 173 I HA 0.005 4.175 4.170 -0.000 0.000 0.294 173 I C 1.851 178.060 176.117 0.155 0.000 1.127 173 I CA -0.392 61.003 61.300 0.158 0.000 1.247 173 I CB 0.613 38.703 38.000 0.150 0.000 1.460 173 I HN 0.166 nan 8.210 nan 0.000 0.511 174 V N 1.734 121.720 119.914 0.121 0.000 2.809 174 V HA -0.028 4.092 4.120 -0.000 0.000 0.256 174 V C 0.962 177.127 176.094 0.119 0.000 1.080 174 V CA 1.203 63.570 62.300 0.113 0.000 1.102 174 V CB -0.464 31.398 31.823 0.065 0.000 0.705 174 V HN 0.876 nan 8.190 nan 0.000 0.475 175 N N 1.000 119.759 118.700 0.099 0.000 2.723 175 N HA 0.314 5.054 4.740 -0.000 0.000 0.290 175 N C -1.792 173.769 175.510 0.085 0.000 1.882 175 N CA -1.223 51.890 53.050 0.105 0.000 0.851 175 N CB 1.369 39.901 38.487 0.075 0.000 1.234 175 N HN 0.221 nan 8.380 nan 0.000 0.491 176 P HA -0.216 nan 4.420 nan 0.000 0.217 176 P C 1.429 178.691 177.300 -0.064 0.000 1.151 176 P CA 1.141 64.170 63.100 -0.118 0.000 0.849 176 P CB 0.356 31.837 31.700 -0.365 0.000 0.787 177 I N -0.298 120.407 120.570 0.225 0.000 2.315 177 I HA -0.198 3.972 4.170 -0.000 0.000 0.251 177 I C 1.173 177.418 176.117 0.214 0.000 1.125 177 I CA 1.341 62.861 61.300 0.366 0.000 1.392 177 I CB -0.677 37.587 38.000 0.439 0.000 1.065 177 I HN -0.020 nan 8.210 nan 0.000 0.424 178 N N 0.747 119.515 118.700 0.115 0.000 2.380 178 N HA 0.162 4.902 4.740 -0.000 0.000 0.255 178 N C -0.635 174.878 175.510 0.005 0.000 1.158 178 N CA 0.045 53.134 53.050 0.066 0.000 0.878 178 N CB 0.458 38.980 38.487 0.059 0.000 1.138 178 N HN 0.369 nan 8.380 nan 0.000 0.509 179 C N -3.288 115.991 119.300 -0.036 0.000 2.985 179 C HA 0.506 4.966 4.460 -0.000 0.000 0.314 179 C C -1.884 173.031 174.990 -0.124 0.000 1.215 179 C CA -1.639 57.326 59.018 -0.089 0.000 1.414 179 C CB 2.260 29.941 27.740 -0.097 0.000 1.842 179 C HN -0.063 nan 8.230 nan 0.000 0.477 180 P HA -0.113 nan 4.420 nan 0.000 0.215 180 P C 1.341 178.582 177.300 -0.099 0.000 1.163 180 P CA 2.048 65.064 63.100 -0.140 0.000 0.894 180 P CB -0.054 31.546 31.700 -0.165 0.000 0.791 181 W N -0.196 120.986 121.300 -0.197 0.000 2.318 181 W HA -0.053 4.607 4.660 -0.000 0.000 0.313 181 W C 2.640 178.847 176.519 -0.520 0.000 1.221 181 W CA 1.806 59.018 57.345 -0.221 0.000 1.266 181 W CB -2.051 27.394 29.460 -0.024 0.000 1.150 181 W HN 0.011 nan 8.180 nan 0.000 0.496 182 G N -0.303 108.312 108.800 -0.309 0.000 2.394 182 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.215 182 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.215 182 G C 1.625 175.908 174.900 -1.028 0.000 1.165 182 G CA 1.393 45.951 45.100 -0.902 0.000 0.784 182 G HN 0.094 nan 8.290 nan 0.000 0.535 183 V N 0.990 120.561 119.914 -0.573 0.000 2.287 183 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 183 V C 2.689 178.460 176.094 -0.539 0.000 1.053 183 V CA 2.390 64.400 62.300 -0.483 0.000 1.027 183 V CB -0.425 31.318 31.823 -0.133 0.000 0.646 183 V HN 0.456 nan 8.190 nan 0.000 0.447 184 K N 0.161 120.267 120.400 -0.491 0.000 2.026 184 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 184 K C 2.201 178.317 176.600 -0.807 0.000 1.048 184 K CA 1.575 57.526 56.287 -0.560 0.000 0.929 184 K CB -0.341 31.879 32.500 -0.467 0.000 0.713 184 K HN 0.411 nan 8.250 nan 0.000 0.439 185 A N 0.727 122.998 122.820 -0.915 0.000 1.877 185 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 185 A C 2.043 179.236 177.584 -0.652 0.000 1.186 185 A CA 1.284 52.732 52.037 -0.982 0.000 0.620 185 A CB -0.884 16.979 19.000 -1.894 0.000 0.822 185 A HN 0.420 nan 8.150 nan 0.000 0.443 186 F N 0.174 119.600 119.950 -0.875 0.000 2.186 186 F HA -0.165 4.361 4.527 -0.000 0.000 0.299 186 F C 2.806 178.244 175.800 -0.603 0.000 1.090 186 F CA 1.080 58.499 58.000 -0.969 0.000 1.307 186 F CB -0.455 37.332 39.000 -2.023 0.000 1.019 186 F HN 0.180 nan 8.300 nan 0.000 0.489 187 T N -0.382 113.981 114.554 -0.318 0.000 2.674 187 T HA -0.151 4.199 4.350 -0.000 0.000 0.265 187 T C 2.192 176.855 174.700 -0.062 0.000 1.039 187 T CA 1.417 63.535 62.100 0.029 0.000 1.150 187 T CB -0.936 67.916 68.868 -0.025 0.000 0.864 187 T HN 0.436 nan 8.240 nan 0.000 0.427 188 G N -0.407 108.184 108.800 -0.350 0.000 2.402 188 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.216 188 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.216 188 G C 1.273 176.193 174.900 0.034 0.000 1.162 188 G CA 0.432 45.352 45.100 -0.300 0.000 0.777 188 G HN 0.568 nan 8.290 nan 0.000 0.539 189 Y N -0.185 120.147 120.300 0.053 0.000 2.314 189 Y HA 0.227 4.777 4.550 -0.000 0.000 0.294 189 Y C 2.478 178.449 175.900 0.119 0.000 1.119 189 Y CA 0.209 58.349 58.100 0.066 0.000 1.179 189 Y CB 0.166 38.602 38.460 -0.039 0.000 1.025 189 Y HN 0.048 nan 8.280 nan 0.000 0.541 190 L N -1.363 120.020 121.223 0.267 0.000 2.609 190 L HA 0.450 4.790 4.340 -0.000 0.000 0.230 190 L C 0.848 177.901 176.870 0.305 0.000 1.087 190 L CA 0.310 55.315 54.840 0.275 0.000 0.874 190 L CB 0.253 42.479 42.059 0.278 0.000 1.114 190 L HN 0.267 nan 8.230 nan 0.000 0.488 191 G N 0.125 109.112 108.800 0.312 0.000 2.498 191 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.651 191 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.651 191 G C 0.234 175.330 174.900 0.327 0.000 1.284 191 G CA -0.275 44.976 45.100 0.251 0.000 0.950 191 G HN 0.050 nan 8.290 nan 0.000 0.511 192 A N -0.838 122.074 122.820 0.153 0.000 2.169 192 A HA 0.402 4.722 4.320 -0.000 0.000 0.212 192 A C 1.146 178.636 177.584 -0.156 0.000 1.153 192 A CA 1.702 53.775 52.037 0.060 0.000 0.756 192 A CB -0.099 18.913 19.000 0.021 0.000 0.813 192 A HN 1.044 nan 8.150 nan 0.000 0.471 193 D N 0.592 120.908 120.400 -0.140 0.000 2.416 193 D HA 0.149 4.789 4.640 -0.000 0.000 0.240 193 D C 0.860 176.838 176.300 -0.537 0.000 1.250 193 D CA 0.104 53.955 54.000 -0.250 0.000 0.967 193 D CB 0.236 40.965 40.800 -0.119 0.000 1.059 193 D HN 0.272 nan 8.370 nan 0.000 0.512 194 K N 1.104 120.976 120.400 -0.881 0.000 2.442 194 K HA -0.129 4.191 4.320 -0.000 0.000 0.199 194 K C 1.810 178.045 176.600 -0.608 0.000 1.044 194 K CA 1.324 56.791 56.287 -1.367 0.000 0.941 194 K CB -0.086 31.739 32.500 -1.124 0.000 0.759 194 K HN 0.519 nan 8.250 nan 0.000 0.472 195 T N -1.470 112.877 114.554 -0.346 0.000 2.962 195 T HA -0.119 4.231 4.350 -0.000 0.000 0.270 195 T C 2.020 176.658 174.700 -0.102 0.000 1.088 195 T CA 1.533 63.531 62.100 -0.170 0.000 1.127 195 T CB -0.492 68.303 68.868 -0.120 0.000 0.883 195 T HN 0.288 nan 8.240 nan 0.000 0.493 196 T N -2.843 111.655 114.554 -0.093 0.000 3.088 196 T HA 0.026 4.376 4.350 -0.000 0.000 0.259 196 T C 1.418 176.199 174.700 0.135 0.000 1.122 196 T CA -0.099 62.018 62.100 0.029 0.000 1.095 196 T CB -0.524 68.398 68.868 0.090 0.000 0.930 196 T HN 0.432 nan 8.240 nan 0.000 0.508 197 W N 2.033 123.227 121.300 -0.176 0.000 2.409 197 W HA 0.460 5.120 4.660 -0.000 0.000 0.299 197 W C 2.897 179.256 176.519 -0.267 0.000 1.203 197 W CA -0.442 56.664 57.345 -0.398 0.000 1.298 197 W CB -1.454 27.828 29.460 -0.298 0.000 1.127 197 W HN 0.386 nan 8.180 nan 0.000 0.528 198 A N 1.215 124.102 122.820 0.112 0.000 1.997 198 A HA -0.300 4.020 4.320 -0.000 0.000 0.221 198 A C 1.993 179.574 177.584 -0.004 0.000 1.172 198 A CA 2.318 54.396 52.037 0.068 0.000 0.645 198 A CB -1.087 17.929 19.000 0.027 0.000 0.813 198 A HN 0.596 nan 8.150 nan 0.000 0.454 199 Q N -2.533 117.197 119.800 -0.116 0.000 2.488 199 Q HA -0.064 4.276 4.340 -0.000 0.000 0.211 199 Q C 0.579 176.321 176.000 -0.429 0.000 0.967 199 Q CA 1.278 56.903 55.803 -0.296 0.000 0.926 199 Q CB -0.329 28.142 28.738 -0.446 0.000 0.992 199 Q HN 0.793 nan 8.270 nan 0.000 0.506 200 Y N 0.041 120.331 120.300 -0.017 0.000 2.641 200 Y HA 0.300 4.850 4.550 -0.000 0.000 0.248 200 Y C -0.177 175.938 175.900 0.357 0.000 1.170 200 Y CA -0.883 57.291 58.100 0.124 0.000 1.201 200 Y CB 1.009 39.517 38.460 0.081 0.000 1.232 200 Y HN 0.124 nan 8.280 nan 0.000 0.537 201 D N -0.330 120.285 120.400 0.358 0.000 2.233 201 D HA 0.150 4.790 4.640 -0.000 0.000 0.240 201 D C 0.553 176.990 176.300 0.229 0.000 1.074 201 D CA 0.137 54.360 54.000 0.372 0.000 0.838 201 D CB 2.081 43.072 40.800 0.317 0.000 1.124 201 D HN 0.030 nan 8.370 nan 0.000 0.475 202 S N 1.930 117.766 115.700 0.226 0.000 2.383 202 S HA -0.127 4.343 4.470 -0.000 0.000 0.227 202 S C 1.979 176.598 174.600 0.031 0.000 1.026 202 S CA 0.566 58.825 58.200 0.099 0.000 0.981 202 S CB -0.064 63.189 63.200 0.087 0.000 0.818 202 S HN 0.667 nan 8.310 nan 0.000 0.472 203 C N 1.792 121.128 119.300 0.060 0.000 2.446 203 C HA 0.028 4.488 4.460 -0.000 0.000 0.277 203 C C 2.739 177.744 174.990 0.025 0.000 1.275 203 C CA 0.434 59.468 59.018 0.026 0.000 1.727 203 C CB -0.792 26.977 27.740 0.049 0.000 2.010 203 C HN 0.482 nan 8.230 nan 0.000 0.486 204 K N 0.831 121.266 120.400 0.059 0.000 2.026 204 K HA -0.019 4.301 4.320 -0.000 0.000 0.208 204 K C 1.887 178.501 176.600 0.025 0.000 1.048 204 K CA 1.193 57.509 56.287 0.049 0.000 0.929 204 K CB -0.731 31.812 32.500 0.072 0.000 0.713 204 K HN 0.514 nan 8.250 nan 0.000 0.439 205 L N 0.513 121.748 121.223 0.021 0.000 2.046 205 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 205 L C 2.752 179.608 176.870 -0.023 0.000 1.077 205 L CA 1.110 55.950 54.840 0.000 0.000 0.747 205 L CB -0.322 41.738 42.059 0.001 0.000 0.896 205 L HN 0.202 nan 8.230 nan 0.000 0.432 206 M N -0.521 119.030 119.600 -0.083 0.000 2.175 206 M HA -0.179 4.301 4.480 -0.000 0.000 0.264 206 M C 2.328 178.598 176.300 -0.050 0.000 1.063 206 M CA 1.819 57.015 55.300 -0.174 0.000 1.119 206 M CB -0.077 32.325 32.600 -0.331 0.000 1.377 206 M HN 0.265 nan 8.290 nan 0.000 0.415 207 A N 1.320 124.131 122.820 -0.014 0.000 1.978 207 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 207 A C 1.946 179.568 177.584 0.062 0.000 1.170 207 A CA 2.016 54.070 52.037 0.028 0.000 0.636 207 A CB -0.699 18.315 19.000 0.023 0.000 0.810 207 A HN 0.741 nan 8.150 nan 0.000 0.448 208 K N -0.605 119.829 120.400 0.056 0.000 2.387 208 K HA 0.559 4.879 4.320 -0.000 0.000 0.198 208 K C 0.457 177.120 176.600 0.105 0.000 1.022 208 K CA 0.329 56.656 56.287 0.067 0.000 1.128 208 K CB -0.069 32.455 32.500 0.040 0.000 0.853 208 K HN 0.251 nan 8.250 nan 0.000 0.523 209 A N 1.844 124.758 122.820 0.157 0.000 2.407 209 A HA 0.119 4.439 4.320 -0.000 0.000 0.248 209 A C -0.634 177.145 177.584 0.325 0.000 1.082 209 A CA -0.324 51.870 52.037 0.261 0.000 0.785 209 A CB 0.166 19.385 19.000 0.364 0.000 1.020 209 A HN 0.431 nan 8.150 nan 0.000 0.489 210 E N 0.797 121.139 120.200 0.238 0.000 2.227 210 E HA 0.115 4.465 4.350 -0.000 0.000 0.282 210 E C 0.785 177.288 176.600 -0.161 0.000 1.015 210 E CA -0.380 56.062 56.400 0.070 0.000 0.823 210 E CB 1.232 30.945 29.700 0.023 0.000 1.081 210 E HN 0.821 nan 8.360 nan 0.000 0.396 211 Q N 2.330 121.805 119.800 -0.542 0.000 2.156 211 Q HA -0.275 4.065 4.340 -0.000 0.000 0.211 211 Q C 1.733 177.241 176.000 -0.820 0.000 0.995 211 Q CA 2.382 57.375 55.803 -1.351 0.000 0.877 211 Q CB -0.021 28.290 28.738 -0.712 0.000 0.920 211 Q HN 0.627 nan 8.270 nan 0.000 0.416 212 S N -0.326 115.159 115.700 -0.358 0.000 2.474 212 S HA -0.051 4.419 4.470 -0.000 0.000 0.235 212 S C 1.153 175.694 174.600 -0.098 0.000 0.997 212 S CA 1.017 59.105 58.200 -0.187 0.000 0.949 212 S CB -0.042 63.094 63.200 -0.106 0.000 0.766 212 S HN 0.405 nan 8.310 nan 0.000 0.517 213 N N 0.324 118.998 118.700 -0.044 0.000 2.236 213 N HA 0.214 4.954 4.740 -0.000 0.000 0.196 213 N C -0.431 175.194 175.510 0.192 0.000 1.114 213 N CA -0.167 52.932 53.050 0.083 0.000 0.859 213 N CB -0.092 38.470 38.487 0.125 0.000 0.982 213 N HN 0.589 nan 8.380 nan 0.000 0.493 214 Y N 1.175 121.414 120.300 -0.101 0.000 2.683 214 Y HA 0.049 4.599 4.550 -0.000 0.000 0.340 214 Y C 0.530 176.284 175.900 -0.244 0.000 1.245 214 Y CA -0.635 57.252 58.100 -0.354 0.000 1.485 214 Y CB 0.442 38.557 38.460 -0.574 0.000 1.328 214 Y HN -0.065 nan 8.280 nan 0.000 0.603 215 L N 1.694 122.863 121.223 -0.092 0.000 2.434 215 L HA 0.635 4.975 4.340 -0.000 0.000 0.260 215 L C -3.195 173.637 176.870 -0.063 0.000 0.983 215 L CA -3.095 51.715 54.840 -0.049 0.000 0.820 215 L CB 1.162 43.248 42.059 0.046 0.000 1.361 215 L HN 0.176 nan 8.230 nan 0.000 0.410 216 P HA 0.244 nan 4.420 nan 0.000 0.261 216 P C -0.914 176.504 177.300 0.196 0.000 1.183 216 P CA 0.742 63.773 63.100 -0.116 0.000 0.761 216 P CB 0.306 31.553 31.700 -0.755 0.000 0.785 217 M N 3.396 123.159 119.600 0.272 0.000 2.393 217 M HA 0.462 4.942 4.480 -0.000 0.000 0.299 217 M C -1.063 175.180 176.300 -0.095 0.000 1.103 217 M CA -0.953 54.454 55.300 0.179 0.000 0.910 217 M CB 2.281 34.972 32.600 0.152 0.000 1.659 217 M HN 0.148 nan 8.290 nan 0.000 0.445 218 L N 3.970 124.970 121.223 -0.371 0.000 2.386 218 L HA 0.853 5.193 4.340 -0.000 0.000 0.271 218 L C -1.743 174.903 176.870 -0.374 0.000 0.993 218 L CA -0.531 53.907 54.840 -0.670 0.000 0.819 218 L CB 2.193 43.320 42.059 -1.553 0.000 1.294 218 L HN 0.494 nan 8.230 nan 0.000 0.414 219 V N 3.239 122.981 119.914 -0.286 0.000 2.686 219 V HA 0.639 4.759 4.120 -0.000 0.000 0.306 219 V C -0.498 175.493 176.094 -0.172 0.000 1.065 219 V CA -0.484 61.724 62.300 -0.153 0.000 0.894 219 V CB 2.058 33.836 31.823 -0.074 0.000 1.004 219 V HN 0.845 nan 8.190 nan 0.000 0.424 220 S N 3.463 119.056 115.700 -0.178 0.000 2.472 220 S HA 0.777 5.247 4.470 -0.000 0.000 0.303 220 S C -0.796 173.885 174.600 0.136 0.000 1.099 220 S CA -0.614 57.491 58.200 -0.158 0.000 1.077 220 S CB 1.731 64.677 63.200 -0.424 0.000 1.031 220 S HN 0.764 nan 8.310 nan 0.000 0.487 221 Q N 1.400 121.272 119.800 0.121 0.000 2.263 221 Q HA 0.552 4.892 4.340 -0.000 0.000 0.262 221 Q C -0.507 175.408 176.000 -0.142 0.000 0.984 221 Q CA -0.313 55.537 55.803 0.078 0.000 0.813 221 Q CB 1.362 30.130 28.738 0.051 0.000 1.299 221 Q HN 0.792 nan 8.270 nan 0.000 0.428 222 G N 1.907 110.421 108.800 -0.477 0.000 2.390 222 G HA2 0.307 4.267 3.960 -0.000 0.000 0.270 222 G HA3 0.307 4.267 3.960 -0.000 0.000 0.270 222 G C 0.046 174.871 174.900 -0.125 0.000 1.211 222 G CA -0.181 44.703 45.100 -0.361 0.000 0.842 222 G HN 0.870 nan 8.290 nan 0.000 0.519 223 D N 0.169 120.545 120.400 -0.041 0.000 2.336 223 D HA 0.183 4.822 4.640 -0.000 0.000 0.229 223 D C 1.463 177.747 176.300 -0.027 0.000 1.061 223 D CA 0.540 54.526 54.000 -0.023 0.000 0.875 223 D CB 0.463 41.260 40.800 -0.006 0.000 0.904 223 D HN 0.329 nan 8.370 nan 0.000 0.525 224 A N -0.075 122.724 122.820 -0.034 0.000 2.503 224 A HA 0.091 4.411 4.320 -0.000 0.000 0.263 224 A C 0.536 178.099 177.584 -0.036 0.000 1.258 224 A CA -0.472 51.543 52.037 -0.037 0.000 0.936 224 A CB -0.016 18.962 19.000 -0.036 0.000 1.070 224 A HN 0.116 nan 8.150 nan 0.000 0.522 225 D N 1.641 122.026 120.400 -0.026 0.000 2.346 225 D HA -0.031 4.609 4.640 -0.000 0.000 0.260 225 D C 0.853 177.110 176.300 -0.072 0.000 1.252 225 D CA 0.014 54.025 54.000 0.019 0.000 0.895 225 D CB 0.570 41.430 40.800 0.100 0.000 1.097 225 D HN 0.408 nan 8.370 nan 0.000 0.489 226 N N 3.520 122.097 118.700 -0.205 0.000 2.513 226 N HA -0.194 4.546 4.740 -0.000 0.000 0.187 226 N C 0.924 176.161 175.510 -0.455 0.000 1.056 226 N CA 1.004 53.835 53.050 -0.365 0.000 0.907 226 N CB -0.524 37.666 38.487 -0.494 0.000 0.954 226 N HN 0.408 nan 8.380 nan 0.000 0.445 227 F N -0.707 119.163 119.950 -0.135 0.000 2.695 227 F HA 0.310 4.837 4.527 -0.000 0.000 0.303 227 F C 1.804 177.496 175.800 -0.180 0.000 1.091 227 F CA -0.818 57.043 58.000 -0.233 0.000 1.300 227 F CB 0.066 38.858 39.000 -0.347 0.000 1.071 227 F HN -0.048 nan 8.300 nan 0.000 0.578 228 L N 0.755 121.996 121.223 0.030 0.000 1.991 228 L HA -0.303 4.037 4.340 -0.000 0.000 0.221 228 L C 1.881 178.747 176.870 -0.007 0.000 1.079 228 L CA 2.168 57.020 54.840 0.021 0.000 0.778 228 L CB -0.587 41.472 42.059 -0.000 0.000 0.893 228 L HN 0.066 nan 8.230 nan 0.000 0.437 229 D N -1.512 118.867 120.400 -0.034 0.000 2.213 229 D HA -0.139 4.501 4.640 -0.000 0.000 0.205 229 D C 1.982 178.244 176.300 -0.064 0.000 0.961 229 D CA 1.189 55.163 54.000 -0.042 0.000 0.853 229 D CB 0.152 40.926 40.800 -0.043 0.000 0.967 229 D HN 0.614 nan 8.370 nan 0.000 0.496 230 E N -0.031 120.112 120.200 -0.095 0.000 2.230 230 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 230 E C 1.497 177.969 176.600 -0.214 0.000 0.987 230 E CA 0.647 56.962 56.400 -0.140 0.000 0.841 230 E CB 0.408 30.014 29.700 -0.157 0.000 0.783 230 E HN 0.087 nan 8.360 nan 0.000 0.481 231 Q N -0.751 118.902 119.800 -0.244 0.000 2.534 231 Q HA 0.122 4.462 4.340 -0.000 0.000 0.252 231 Q C 2.326 178.275 176.000 -0.084 0.000 0.850 231 Q CA 0.063 55.680 55.803 -0.310 0.000 0.974 231 Q CB 0.303 28.524 28.738 -0.862 0.000 1.205 231 Q HN 0.273 nan 8.270 nan 0.000 0.593 232 L N 1.084 122.295 121.223 -0.020 0.000 2.049 232 L HA 0.029 4.369 4.340 -0.000 0.000 0.203 232 L C 0.376 177.273 176.870 0.044 0.000 1.074 232 L CA 0.573 55.450 54.840 0.062 0.000 0.749 232 L CB -0.526 41.598 42.059 0.108 0.000 0.907 232 L HN 0.117 nan 8.230 nan 0.000 0.439 233 K N -0.441 119.971 120.400 0.020 0.000 3.490 233 K HA -0.175 4.145 4.320 -0.000 0.000 0.273 233 K C -1.758 174.857 176.600 0.025 0.000 0.916 233 K CA 0.228 56.524 56.287 0.015 0.000 0.718 233 K CB -1.045 31.459 32.500 0.008 0.000 1.477 233 K HN 0.325 nan 8.250 nan 0.000 0.452 234 P HA -0.245 nan 4.420 nan 0.000 0.217 234 P C 1.037 178.344 177.300 0.011 0.000 1.148 234 P CA 1.246 64.361 63.100 0.025 0.000 0.828 234 P CB 0.192 31.907 31.700 0.025 0.000 0.783 235 Q N -0.158 119.646 119.800 0.008 0.000 2.226 235 Q HA -0.121 4.219 4.340 -0.000 0.000 0.204 235 Q C 1.884 177.887 176.000 0.005 0.000 0.975 235 Q CA 1.093 56.898 55.803 0.003 0.000 0.866 235 Q CB -1.036 27.704 28.738 0.002 0.000 0.915 235 Q HN 0.346 nan 8.270 nan 0.000 0.440 236 N N 0.300 119.006 118.700 0.010 0.000 2.120 236 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 236 N C 1.544 177.057 175.510 0.006 0.000 1.024 236 N CA 0.623 53.680 53.050 0.013 0.000 0.852 236 N CB -0.287 38.213 38.487 0.023 0.000 1.003 236 N HN 0.137 nan 8.380 nan 0.000 0.424 237 L N 0.179 121.402 121.223 0.000 0.000 2.072 237 L HA 0.032 4.372 4.340 -0.000 0.000 0.205 237 L C 1.799 178.650 176.870 -0.031 0.000 1.079 237 L CA 1.068 55.895 54.840 -0.022 0.000 0.752 237 L CB -0.473 41.571 42.059 -0.025 0.000 0.906 237 L HN -0.071 nan 8.230 nan 0.000 0.436 238 V N 0.255 120.158 119.914 -0.018 0.000 2.287 238 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 238 V C 2.825 178.914 176.094 -0.007 0.000 1.053 238 V CA 1.704 63.996 62.300 -0.014 0.000 1.027 238 V CB -1.503 30.315 31.823 -0.008 0.000 0.646 238 V HN 0.591 nan 8.190 nan 0.000 0.447 239 A N -0.185 122.633 122.820 -0.002 0.000 1.892 239 A HA -0.195 4.124 4.320 -0.000 0.000 0.218 239 A C 2.384 179.971 177.584 0.004 0.000 1.188 239 A CA 2.367 54.407 52.037 0.004 0.000 0.631 239 A CB -0.766 18.238 19.000 0.006 0.000 0.822 239 A HN 0.363 nan 8.150 nan 0.000 0.447 240 V N -0.355 119.555 119.914 -0.006 0.000 2.427 240 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 240 V C 3.015 179.099 176.094 -0.017 0.000 1.051 240 V CA 1.743 64.036 62.300 -0.012 0.000 1.048 240 V CB -1.195 30.610 31.823 -0.030 0.000 0.666 240 V HN 0.624 nan 8.190 nan 0.000 0.456 241 A N -0.158 122.643 122.820 -0.032 0.000 1.933 241 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 241 A C 2.254 179.857 177.584 0.031 0.000 1.175 241 A CA 1.792 53.821 52.037 -0.013 0.000 0.628 241 A CB -0.384 18.608 19.000 -0.014 0.000 0.814 241 A HN 0.543 nan 8.150 nan 0.000 0.444 242 K N -0.808 119.607 120.400 0.025 0.000 2.366 242 K HA -0.024 4.296 4.320 -0.000 0.000 0.198 242 K C 1.985 178.611 176.600 0.044 0.000 1.044 242 K CA 0.659 56.967 56.287 0.035 0.000 0.973 242 K CB 0.029 32.544 32.500 0.025 0.000 0.767 242 K HN 0.383 nan 8.250 nan 0.000 0.475 243 Q N 0.573 120.398 119.800 0.043 0.000 2.137 243 Q HA -0.017 4.323 4.340 -0.000 0.000 0.198 243 Q C 1.465 177.514 176.000 0.082 0.000 0.960 243 Q CA 1.141 56.975 55.803 0.052 0.000 0.847 243 Q CB 0.314 29.078 28.738 0.042 0.000 0.915 243 Q HN 0.123 nan 8.270 nan 0.000 0.448 244 K N 0.633 121.093 120.400 0.099 0.000 2.393 244 K HA 0.030 4.350 4.320 -0.000 0.000 0.193 244 K C -0.262 176.470 176.600 0.220 0.000 1.026 244 K CA 0.068 56.463 56.287 0.180 0.000 1.064 244 K CB 0.534 33.142 32.500 0.182 0.000 0.833 244 K HN 0.140 nan 8.250 nan 0.000 0.521 245 D N 0.502 120.983 120.400 0.135 0.000 2.772 245 D HA -0.246 4.394 4.640 -0.000 0.000 0.233 245 D C -0.528 175.831 176.300 0.099 0.000 1.143 245 D CA 0.717 54.796 54.000 0.131 0.000 0.700 245 D CB -1.670 39.228 40.800 0.162 0.000 1.076 245 D HN 0.306 nan 8.370 nan 0.000 0.430 246 Y N 1.155 121.339 120.300 -0.194 0.000 2.411 246 Y HA 0.203 4.753 4.550 -0.000 0.000 0.333 246 Y C -1.400 174.376 175.900 -0.207 0.000 1.186 246 Y CA -1.287 56.505 58.100 -0.513 0.000 1.381 246 Y CB 0.844 38.969 38.460 -0.559 0.000 1.273 246 Y HN -0.127 nan 8.280 nan 0.000 0.546 247 P HA 0.026 nan 4.420 nan 0.000 0.231 247 P C -1.149 176.208 177.300 0.093 0.000 1.756 247 P CA 0.195 63.255 63.100 -0.066 0.000 0.990 247 P CB -0.307 31.319 31.700 -0.123 0.000 1.973 248 L N 1.253 122.562 121.223 0.144 0.000 2.322 248 L HA 0.570 4.910 4.340 -0.000 0.000 0.281 248 L C -0.493 176.385 176.870 0.015 0.000 1.014 248 L CA 0.019 54.918 54.840 0.098 0.000 0.815 248 L CB 1.964 44.067 42.059 0.074 0.000 1.247 248 L HN -0.163 nan 8.230 nan 0.000 0.421 249 T N 6.628 121.153 114.554 -0.048 0.000 2.864 249 T HA 0.442 4.792 4.350 -0.000 0.000 0.310 249 T C -0.682 173.941 174.700 -0.128 0.000 1.040 249 T CA -0.124 61.925 62.100 -0.085 0.000 0.977 249 T CB 0.617 69.417 68.868 -0.114 0.000 0.976 249 T HN 0.611 nan 8.240 nan 0.000 0.459 250 L N 3.899 125.070 121.223 -0.087 0.000 2.296 250 L HA 0.559 4.899 4.340 -0.000 0.000 0.286 250 L C -0.542 176.276 176.870 -0.086 0.000 1.023 250 L CA -0.439 54.347 54.840 -0.089 0.000 0.812 250 L CB 0.866 42.893 42.059 -0.053 0.000 1.223 250 L HN 0.571 nan 8.230 nan 0.000 0.421 251 E N 6.189 126.320 120.200 -0.114 0.000 2.191 251 E HA 0.364 4.714 4.350 -0.000 0.000 0.263 251 E C -1.101 175.436 176.600 -0.105 0.000 0.881 251 E CA -0.911 55.423 56.400 -0.110 0.000 0.757 251 E CB 1.921 31.532 29.700 -0.149 0.000 1.147 251 E HN 0.453 nan 8.360 nan 0.000 0.414 252 M N 2.405 121.965 119.600 -0.065 0.000 2.185 252 M HA 0.170 4.650 4.480 -0.000 0.000 0.357 252 M C -0.262 176.009 176.300 -0.048 0.000 1.260 252 M CA -0.229 55.041 55.300 -0.049 0.000 1.124 252 M CB 0.690 33.278 32.600 -0.020 0.000 1.600 252 M HN 0.345 nan 8.290 nan 0.000 0.467 253 Q N 2.266 122.034 119.800 -0.053 0.000 2.372 253 Q HA 0.260 4.600 4.340 -0.000 0.000 0.259 253 Q C 0.031 176.173 176.000 0.236 0.000 0.993 253 Q CA -0.267 55.563 55.803 0.044 0.000 0.854 253 Q CB 1.046 29.665 28.738 -0.198 0.000 1.231 253 Q HN 0.809 nan 8.270 nan 0.000 0.462 254 T N -1.255 113.431 114.554 0.221 0.000 2.867 254 T HA 0.337 4.687 4.350 -0.000 0.000 0.297 254 T C 1.211 175.986 174.700 0.124 0.000 0.989 254 T CA 0.806 62.994 62.100 0.147 0.000 1.159 254 T CB 0.556 69.481 68.868 0.095 0.000 0.928 254 T HN 0.852 nan 8.240 nan 0.000 0.538 255 G N 2.233 111.047 108.800 0.023 0.000 2.253 255 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.251 255 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.251 255 G C -0.039 174.766 174.900 -0.160 0.000 0.998 255 G CA 0.148 45.189 45.100 -0.099 0.000 0.621 255 G HN 0.852 nan 8.290 nan 0.000 0.524 256 Y N 2.456 122.757 120.300 0.001 0.000 2.300 256 Y HA 0.486 5.036 4.550 -0.000 0.000 0.328 256 Y C 1.141 176.945 175.900 -0.160 0.000 1.270 256 Y CA 0.034 58.116 58.100 -0.029 0.000 1.352 256 Y CB 0.748 39.205 38.460 -0.005 0.000 1.286 256 Y HN 0.408 nan 8.280 nan 0.000 0.536 257 D N -1.061 119.387 120.400 0.080 0.000 2.607 257 D HA 0.098 4.738 4.640 -0.000 0.000 0.253 257 D C 0.242 176.617 176.300 0.125 0.000 1.171 257 D CA -0.297 53.748 54.000 0.076 0.000 1.084 257 D CB -0.077 40.813 40.800 0.151 0.000 1.203 257 D HN 0.626 nan 8.370 nan 0.000 0.629 258 H N -1.338 117.865 119.070 0.222 0.000 2.553 258 H HA 0.240 4.796 4.556 -0.000 0.000 0.265 258 H C 0.390 176.001 175.328 0.473 0.000 0.964 258 H CA 0.474 56.785 56.048 0.438 0.000 1.156 258 H CB 0.001 30.103 29.762 0.567 0.000 1.411 258 H HN 0.361 nan 8.280 nan 0.000 0.558 259 S N -1.423 114.522 115.700 0.408 0.000 2.641 259 S HA -0.044 4.426 4.470 -0.000 0.000 0.261 259 S C 0.889 175.569 174.600 0.133 0.000 1.257 259 S CA -0.546 57.845 58.200 0.318 0.000 0.983 259 S CB 0.274 63.740 63.200 0.445 0.000 0.990 259 S HN 0.282 nan 8.310 nan 0.000 0.572 260 Y N -0.299 119.982 120.300 -0.032 0.000 2.561 260 Y HA 0.163 4.713 4.550 -0.000 0.000 0.291 260 Y C 1.508 177.304 175.900 -0.174 0.000 1.141 260 Y CA 0.319 58.291 58.100 -0.213 0.000 1.303 260 Y CB -0.547 37.716 38.460 -0.328 0.000 1.015 260 Y HN 0.677 nan 8.280 nan 0.000 0.547 261 F N -1.796 118.248 119.950 0.156 0.000 2.234 261 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 261 F C 2.268 178.207 175.800 0.231 0.000 1.087 261 F CA 1.288 59.378 58.000 0.151 0.000 1.340 261 F CB -0.579 38.525 39.000 0.172 0.000 1.031 261 F HN 0.105 nan 8.300 nan 0.000 0.500 262 F N 0.718 120.866 119.950 0.329 0.000 2.098 262 F HA -0.152 4.375 4.527 -0.000 0.000 0.294 262 F C 2.153 178.080 175.800 0.212 0.000 1.107 262 F CA 1.487 59.696 58.000 0.348 0.000 1.234 262 F CB -0.355 38.848 39.000 0.338 0.000 1.002 262 F HN -0.176 nan 8.300 nan 0.000 0.472 263 I N 0.897 121.231 120.570 -0.394 0.000 2.163 263 I HA -0.354 3.816 4.170 -0.000 0.000 0.243 263 I C 2.706 178.551 176.117 -0.453 0.000 1.085 263 I CA 1.675 62.525 61.300 -0.750 0.000 1.347 263 I CB -0.854 36.477 38.000 -1.114 0.000 1.044 263 I HN 0.354 nan 8.210 nan 0.000 0.408 264 S N -0.152 115.361 115.700 -0.312 0.000 2.419 264 S HA -0.142 4.328 4.470 -0.000 0.000 0.233 264 S C 1.982 176.464 174.600 -0.196 0.000 1.016 264 S CA 1.459 59.503 58.200 -0.260 0.000 0.974 264 S CB -0.495 62.582 63.200 -0.206 0.000 0.786 264 S HN 0.348 nan 8.310 nan 0.000 0.492 265 S N 0.649 116.245 115.700 -0.174 0.000 2.453 265 S HA 0.207 4.677 4.470 -0.000 0.000 0.231 265 S C 0.498 174.609 174.600 -0.816 0.000 1.005 265 S CA 0.833 58.778 58.200 -0.424 0.000 0.949 265 S CB -0.324 62.642 63.200 -0.391 0.000 0.774 265 S HN 0.711 nan 8.310 nan 0.000 0.510 266 F N -1.097 118.800 119.950 -0.087 0.000 2.838 266 F HA 0.430 4.957 4.527 -0.000 0.000 0.329 266 F C 1.127 177.029 175.800 0.170 0.000 1.116 266 F CA -0.692 57.315 58.000 0.012 0.000 1.155 266 F CB -0.086 38.873 39.000 -0.068 0.000 1.106 266 F HN 0.038 nan 8.300 nan 0.000 0.538 267 I N 1.033 121.718 120.570 0.191 0.000 2.264 267 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 267 I C 1.823 178.068 176.117 0.214 0.000 1.111 267 I CA 1.856 63.264 61.300 0.180 0.000 1.382 267 I CB -0.300 37.606 38.000 -0.157 0.000 1.060 267 I HN -0.020 nan 8.210 nan 0.000 0.418 268 D N -0.117 120.349 120.400 0.111 0.000 2.144 268 D HA -0.239 4.401 4.640 -0.000 0.000 0.200 268 D C 2.026 178.435 176.300 0.181 0.000 0.978 268 D CA 1.177 55.240 54.000 0.105 0.000 0.833 268 D CB -0.303 40.514 40.800 0.029 0.000 0.961 268 D HN 0.562 nan 8.370 nan 0.000 0.470 269 Q N -0.053 119.879 119.800 0.221 0.000 2.096 269 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 269 Q C 1.881 178.021 176.000 0.233 0.000 0.982 269 Q CA 1.292 57.221 55.803 0.211 0.000 0.850 269 Q CB -0.030 28.844 28.738 0.227 0.000 0.901 269 Q HN 0.517 nan 8.270 nan 0.000 0.422 270 H N -0.104 119.081 119.070 0.191 0.000 2.389 270 H HA -0.073 4.483 4.556 -0.000 0.000 0.299 270 H C 2.249 177.800 175.328 0.371 0.000 1.081 270 H CA 1.271 57.464 56.048 0.241 0.000 1.345 270 H CB 0.183 30.173 29.762 0.381 0.000 1.393 270 H HN 0.305 nan 8.280 nan 0.000 0.520 271 L N 0.090 121.583 121.223 0.450 0.000 2.056 271 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 271 L C 2.639 179.703 176.870 0.323 0.000 1.078 271 L CA 0.549 55.620 54.840 0.384 0.000 0.749 271 L CB -0.259 41.947 42.059 0.245 0.000 0.901 271 L HN 0.060 nan 8.230 nan 0.000 0.433 272 V N -0.410 119.654 119.914 0.250 0.000 2.343 272 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 272 V C 2.249 178.482 176.094 0.231 0.000 1.051 272 V CA 1.863 64.289 62.300 0.210 0.000 1.036 272 V CB -0.595 31.319 31.823 0.152 0.000 0.654 272 V HN 0.348 nan 8.190 nan 0.000 0.451 273 F N 0.820 120.807 119.950 0.061 0.000 2.065 273 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 273 F C 2.578 178.433 175.800 0.092 0.000 1.112 273 F CA 2.217 60.212 58.000 -0.008 0.000 1.212 273 F CB -0.519 38.358 39.000 -0.205 0.000 0.975 273 F HN 0.266 nan 8.300 nan 0.000 0.476 274 H N -1.768 117.446 119.070 0.240 0.000 2.395 274 H HA -0.133 4.423 4.556 -0.000 0.000 0.299 274 H C 2.150 177.551 175.328 0.121 0.000 1.070 274 H CA 1.689 57.840 56.048 0.173 0.000 1.356 274 H CB -1.027 28.919 29.762 0.306 0.000 1.401 274 H HN 0.454 nan 8.280 nan 0.000 0.524 275 H N 1.326 120.494 119.070 0.164 0.000 2.390 275 H HA -0.154 4.402 4.556 -0.000 0.000 0.298 275 H C 2.442 177.739 175.328 -0.052 0.000 1.106 275 H CA 2.166 58.258 56.048 0.074 0.000 1.297 275 H CB -0.025 29.778 29.762 0.069 0.000 1.375 275 H HN 0.336 nan 8.280 nan 0.000 0.509 276 Q N -0.919 118.714 119.800 -0.280 0.000 2.096 276 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 276 Q C 1.398 176.994 176.000 -0.674 0.000 0.982 276 Q CA 2.076 57.536 55.803 -0.571 0.000 0.850 276 Q CB -0.109 28.166 28.738 -0.771 0.000 0.901 276 Q HN 0.691 nan 8.270 nan 0.000 0.422 277 Y N -0.669 119.521 120.300 -0.183 0.000 2.476 277 Y HA 0.051 4.601 4.550 -0.000 0.000 0.283 277 Y C 1.886 177.739 175.900 -0.079 0.000 1.109 277 Y CA 0.148 58.172 58.100 -0.127 0.000 1.246 277 Y CB 0.191 38.576 38.460 -0.124 0.000 1.068 277 Y HN 0.035 nan 8.280 nan 0.000 0.552 278 L N -0.134 121.123 121.223 0.056 0.000 2.201 278 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 278 L C 1.193 178.044 176.870 -0.032 0.000 1.105 278 L CA 0.817 55.687 54.840 0.048 0.000 0.775 278 L CB -0.439 41.681 42.059 0.101 0.000 0.913 278 L HN 0.207 nan 8.230 nan 0.000 0.440 279 S N 0.000 115.606 115.700 -0.156 0.000 2.498 279 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 279 S CA 0.000 58.099 58.200 -0.168 0.000 1.107 279 S CB 0.000 63.012 63.200 -0.313 0.000 0.593 279 S HN 0.000 nan 8.310 nan 0.000 0.517